- Double-bond stereo
- 7 of 9 defined stereocentres
(7Z)-3-Hydroxy-7-(hydroxyimino)cholan-24-oic acid
O=C(O)CC[C@@H](C)[C@@H]4[C@@]1([C@H]([C@@H]2/C(=N\O)CC3[C@@]([C@H]2CC1)(CCC(O)C3)C)CC4)C
InChI=1S/C24H39NO4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(26)12-15(23)13-20(22)25-29/h14-19,22,26,29H,4-13H2,1-3H3,(H,27,28)/b25-20-/t14-,15?,16?,17-,18+,19+,22+,23+,24-/m1/s1
BTJWQMQHCORTED-MBKKHDIZSA-N
CSID:7851335, http://www.chemspider.com/Chemical-Structure.7851335.html (accessed 01:24, Oct 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.65 (Adapted Stein & Brown method) Melting Pt (deg C): 230.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-014 (Modified Grain method) Subcooled liquid VP: 3.5E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.124 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.91416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.673E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -12.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4180 Biowin2 (Non-Linear Model) : 0.0117 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4032 (weeks-months) Biowin4 (Primary Survey Model) : 3.4707 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2649 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5888 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.67E-010 Pa (3.5E-012 mm Hg) Log Koa (Koawin est ): 15.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.43E+003 Octanol/air (Koa) model: 2.15E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.3823 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.028 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.352E+004 Log Koc: 4.639 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 2.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.082E+010 hours (2.118E+009 days) Half-Life from Model Lake : 5.544E+011 hours (2.31E+010 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0474 6.06 1000 Water 12.2 900 1000 Soil 85.3 1.8e+003 1000 Sediment 2.39 8.1e+003 0 Persistence Time: 1.65e+003 hr
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