Methyl 3-acetoxy-14,21-epoxychol-20-en-24-oate
CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C35CCC4C(=CO5)CCC(=O)OC)C)C
InChI=1S/C27H40O5/c1-17(28)32-20-9-12-25(2)19(15-20)6-7-23-22(25)10-13-26(3)21-11-14-27(23,26)31-16-18(21)5-8-24(29)30-4/h16,19-23H,5-15H2,1-4H3
IKPQTHOKOCCRSJ-UHFFFAOYSA-N
CSID:372638, http://www.chemspider.com/Chemical-Structure.372638.html (accessed 18:29, 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) = 7.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.22 (Adapted Stein & Brown method) Melting Pt (deg C): 174.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-008 (Modified Grain method) Subcooled liquid VP: 4.09E-007 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): 0.0008425 log Kow used: 7.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0076346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.916E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.36 (KowWin est) Log Kaw used: -5.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0149 Biowin2 (Non-Linear Model) : 0.0231 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8520 (months ) Biowin4 (Primary Survey Model) : 3.1941 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6276 Biowin6 (MITI Non-Linear Model): 0.1323 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3029 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): 5.45E-005 Pa (4.09E-007 mm Hg) Log Koa (Koawin est ): 12.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.055 Octanol/air (Koa) model: 0.631 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.665 Mackay model : 0.815 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.5055 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.842 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.924E+004 Log Koc: 4.840 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.381E-001 L/mol-sec Kb Half-Life at pH 8: 58.075 days Kb Half-Life at pH 7: 1.590 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.323 (BCF = 2.104e+004) log Kow used: 7.36 (estimated) Volatilization from Water: Henry LC: 2.18E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5665 hours (236.1 days) Half-Life from Model Lake : 6.198E+004 hours (2582 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.00521 0.516 1000 Water 1.47 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.65e+003 hr
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