- 1 of 9 defined stereocentres
(5alpha,8xi,9xi,10xi,13xi,14xi,17xi,20xi)-2,19-Epoxycholestane
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC[C@@H]4C35CC(CC4)OC5)C
InChI=1S/C27H46O/c1-18(2)6-5-7-19(3)23-12-13-24-22-11-9-20-8-10-21-16-27(20,17-28-21)25(22)14-15-26(23,24)4/h18-25H,5-17H2,1-4H3/t19?,20-,21?,22?,23?,24?,25?,26?,27?/m1/s1
CAFQTADKAGPOOJ-GYKWSAHYSA-N
CSID:10014546, http://www.chemspider.com/Chemical-Structure.10014546.html (accessed 22:31, Mar 28, 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) = 10.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.18 (Adapted Stein & Brown method) Melting Pt (deg C): 150.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-007 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 6.058e-006 log Kow used: 10.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3403e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-003 atm-m3/mole Group Method: 4.45E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.644E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.29 (KowWin est) Log Kaw used: -1.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.344 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) : 0.0190 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6251 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): 0.00171 Pa (1.28E-005 mm Hg) Log Koa (Koawin est ): 11.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00176 Octanol/air (Koa) model: 0.0542 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0597 Mackay model : 0.123 Octanol/air (Koa) model: 0.813 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.8153 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.430 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.194E+006 Log Koc: 6.504 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: 10.29 (estimated) Volatilization from Water: Henry LC: 0.00216 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.54 hours Half-Life from Model Lake : 192.6 hours (8.024 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0458 4.86 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.7e+003 hr
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