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- 7 of 9 defined stereocentres
1-Hydroxycholestan-6-one
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4[C@@]3(C(CCC4)O)C)C
InChI=1S/C27H46O2/c1-17(2)8-6-9-18(3)20-12-13-21-19-16-24(28)23-10-7-11-25(29)27(23,5)22(19)14-15-26(20,21)4/h17-23,25,29H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,25?,26-,27-/m1/s1
DUGQRYZRHIVADK-GGLGBZJVSA-N
Date of deprecation: 10:06, Apr 30, 2015 Reason for deprecation: Deprecate record: Name-to-structure error.
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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) = 7.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.60 (Adapted Stein & Brown method) Melting Pt (deg C): 185.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-011 (Modified Grain method) Subcooled liquid VP: 2.73E-009 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): 0.003916 log Kow used: 7.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.067943 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-008 atm-m3/mole Group Method: 3.54E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.726E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.48 (KowWin est) Log Kaw used: -5.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.080 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3535 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0226 (months ) Biowin4 (Primary Survey Model) : 3.0671 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2098 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4665 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): 3.64E-007 Pa (2.73E-009 mm Hg) Log Koa (Koawin est ): 13.080 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24 Octanol/air (Koa) model: 2.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.4911 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.313 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.368E+005 Log Koc: 5.136 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 = 4.154 (BCF = 1.427e+004) log Kow used: 7.48 (estimated) Volatilization from Water: Henry LC: 3.54E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.319E+005 hours (1.383E+004 days) Half-Life from Model Lake : 3.621E+006 hours (1.509E+005 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.0356 4.63 1000 Water 1.4 1.44e+003 1000 Soil 32.5 2.88e+003 1000 Sediment 66 1.3e+004 0 Persistence Time: 4.89e+003 hr
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