- 9 of 9 defined stereocentres
(3beta,5beta,6beta)-5,6-Epoxycholest-7-en-3-ol
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h15,17-19,21-24,28H,6-14,16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25-,26-,27-/m1/s1
HQJPDAPYXZGRSF-RMXJHBPESA-N
CSID:111932, http://www.chemspider.com/Chemical-Structure.111932.html (accessed 12:37, Nov 28, 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) = 7.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.22 (Adapted Stein & Brown method) Melting Pt (deg C): 181.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-010 (Modified Grain method) Subcooled liquid VP: 1.11E-008 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): 0.006213 log Kow used: 7.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.039874 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.240E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.26 (KowWin est) Log Kaw used: -5.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1836 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8287 (months ) Biowin4 (Primary Survey Model) : 2.9291 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1411 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6591 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): 1.48E-006 Pa (1.11E-008 mm Hg) Log Koa (Koawin est ): 12.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03 Octanol/air (Koa) model: 0.531 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.1434 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.010 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.349E+005 Log Koc: 5.130 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.825E+009 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 6.622E+008 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.002 seconds [cis-isomer] Ka Half-Life at pH 7: 0.010 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.456 (BCF = 2.857e+004) log Kow used: 7.26 (estimated) Volatilization from Water: Henry LC: 2.06E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5691 hours (237.1 days) Half-Life from Model Lake : 6.225E+004 hours (2594 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 0.0049 0.486 1000 Water 1.49 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.63e+003 hr
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