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C38H49NO7 1- Pyrrolidindocansyre, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylær vægt | 631,80 | - |
| Kogepunkt (forudsagt) | 779,4±60,0 °C | Tryk: 760 Torr |
| Tæthed (forudsagt) | 1,154±0,06 g/cm3 | Temp: 20 °C;Tryk: 760 Torr |
| pKa (forudsagt) | 4,78±0,10 | Mest sure temperatur: 25 °C |
Kanoniske SMILES O=C(O)CCCCCCCCCCCC(=O)N1CC(O)CC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C= C4
Isomere SMIL C(OC[C@H]1N(C(CCCCCCCCCC(O)=O)=O)C[C@H](O)C1)(C2=CC=C(OC)C=C2)(C3) =CC=C(OC)C=C3)C4=CC=CC=C4
InChI
InChI=1S/C38H49NO7/c1-44-34-22-18-30(19-23-34)38(29-14-10-9-11-15-29,31-20-24-35(45- 2)25-21-31)46-28-32-26-33(40)27-39(32) 36(41)16-12-7-5-3-4-6-8-13-17- 37(42)43/h9-11,14-15,18-25,32-33,40H,3-8,12-13,16-17,26-28H2,1-2H3,(H,42,43 )/t32-,33+/m0/s1
InChI nøgle
CEYLTMDXADTBEL-JHOUSYSJSA-N
1 Andet navn for dette stof
(2S,4R)-2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-1-pyrrolidindodecansyre (ACI)
| Egenskaber til rådighed |
| Biologisk |
| Kemisk |
| Massefylde |
| Lipinski |
| Strukturrelateret |
| Termisk |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 2,46 x 105 | pH 1;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2,46 x 105 | pH 2;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2,42 x 105 | pH 3;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2,11 x 105 | pH 4;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 92400 | pH 5;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 14000 | pH 6;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1510 | pH 7;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 192 | pH 8;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 58,6 | pH 9;Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 45,3 | pH 10;Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 2,52 x 105 | pH 1;Temperatur: 25 °C | (1) ACD |
| Koc | 2,51 x 105 | pH 2;Temperatur: 25 °C | (1) ACD |
| Koc | 2,47 x 105 | pH 3;Temperatur: 25 °C | (1) ACD |
| Koc | 2,16 x 105 | pH 4;Temperatur: 25 °C | (1) ACD |
| Koc | 94500 | pH 5;Temperatur: 25 °C | (1) ACD |
| Koc | 14300 | pH 6;Temperatur: 25 °C | (1) ACD |
| Koc | 1550 | pH 7;Temperatur: 25 °C | (1) ACD |
| Koc | 196 | pH 8;Temperatur: 25 °C | (1) ACD |
| Koc | 59,9 | pH 9;Temperatur: 25 °C | (1) ACD |
| Koc | 46,3 | pH 10;Temperatur: 25 °C | (1) ACD |
| logD | 7,40 | pH 1;Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 7,40 | pH 2;Temperatur: 25 °C | (1) ACD |
| logD | 7,39 | pH 3;Temperatur: 25 °C | (1) ACD |
| logD | 7,33 | pH 4;Temperatur: 25 °C | (1) ACD |
| logD | 6,97 | pH 5;Temperatur: 25 °C | (1) ACD |
| logD | 6.15 | pH 6;Temperatur: 25 °C | (1) ACD |
| logD | 5.19 | pH 7;Temperatur: 25 °C | (1) ACD |
| logD | 4,29 | pH 8;Temperatur: 25 °C | (1) ACD |
| logD | 3,77 | pH 9;Temperatur: 25 °C | (1) ACD |
| logD | 3,66 | pH 10;Temperatur: 25 °C | (1) ACD |
| logP | 7,397±0,598 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 1,3 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-4 g/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-4 g/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-4 g/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,5 x 10-4 g/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 3,5 x 10-4 g/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,3 x 10-3 g/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,021 g/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,17 g/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,55 g/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,69 g/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-3 g/L | Upufret vand pH 5,73;Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 2,1 x 10-7 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,1 x 10-7 mol/L | pH 1;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,1 x 10-7 mol/L | pH 2;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,1 x 10-7 mol/L | pH 3;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,4 x 10-7 mol/L | pH 4;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,5 x 10-7 mol/L | pH 5;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,6 x 10-6 mol/L | pH 6;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,4 x 10-5 mol/L | pH 7;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,7 x 10-4 mol/L | pH 8;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 8,7 x 10-4 mol/L | pH 9;Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 1,1 x 10-3 mol/L | pH 10;Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 2,1 x 10-6 mol/L | Upufret vand pH 5,73;Temperatur: 25 °C | (1) ACD |
| Molekylær vægt | 631,80 | ||
| pKa | 4,78±0,10 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | -2,31±0,60 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
| Damptryk | 1,42 x 10-25 Torr | Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Massefylde
| Ejendom | Værdi | Tilstand | Kilde |
| Massefylde | 1,154±0,06 g/cm3 | Temp: 20 °C;Tryk: 760 Torr | (1) ACD |
| Molar volumen | 547,3±3,0 cm3/mol | Temp: 20 °C;Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 20 | (1) ACD | |
| H Acceptorer | 8 | (1) ACD | |
| H Donorer | 2 | (1) ACD | |
| H Donor/Acceptorsum | 10 | (1) ACD | |
| logP | 7,397±0,598 | Temperatur: 25 °C | (1) ACD |
| Molekylær vægt | 631,80 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polar overfladeareal | 106 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termisk
| Ejendom | Værdi | Tilstand | Kilde |
| Kogepunkt | 779,4±60,0 °C | Tryk: 760 Torr | (1) ACD |
| Entalpi af fordampning | 118,97±3,0 kJ/mol | Tryk: 760 Torr | (1) ACD |
| Flammepunkt | 425,2±32,9 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tilgængelige
1H NMR
13C NMR
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