- 3 of 10 defined stereocentres
(2alpha,3alpha,5alpha,8xi,9xi,10xi,13xi,14xi,17xi,20xi)-2,3-Epoxycholestane
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC[C@@H]4C3(C[C@@H]5[C@H](C4)O5)C)C
InChI=1S/C27H46O/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24-25(28-24)16-27(19,5)23(20)13-14-26(21,22)4/h17-25H,6-16H2,1-5H3/t18?,19-,20?,21?,22?,23?,24-,25+,26?,27?/m0/s1
AKTPAJMBVLOPJG-JLJDVOJUSA-N
CSID:2060926, http://www.chemspider.com/Chemical-Structure.2060926.html (accessed 12:54, Apr 19, 2024)
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) = 8.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.75 (Adapted Stein & Brown method) Melting Pt (deg C): 148.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9E-007 (Modified Grain method) Subcooled liquid VP: 1.62E-005 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): 0.0001032 log Kow used: 8.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00079929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.41E-003 atm-m3/mole Group Method: 7.39E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.437E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.85 (KowWin est) Log Kaw used: -0.655 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1518 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9118 (months ) Biowin4 (Primary Survey Model) : 2.9733 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0076 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4252 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): 0.00216 Pa (1.62E-005 mm Hg) Log Koa (Koawin est ): 9.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00139 Octanol/air (Koa) model: 0.000785 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0478 Mackay model : 0.1 Octanol/air (Koa) model: 0.0591 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.8511 E-12 cm3/molecule-sec Half-Life = 0.290 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.483 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.785E+006 Log Koc: 6.445 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 4.303E-001 L/mol-sec Ka Half-Life at pH 7: 186.416 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.281 (BCF = 190.9) log Kow used: 8.85 (estimated) Volatilization from Water: Henry LC: 0.00541 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.219 hours Half-Life from Model Lake : 189.1 hours (7.879 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0639 6.96 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.7e+003 hr
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