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23-Oxospirostan-3-yl acetate
CC1CC(=O)C2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)C)C)C)OC1
InChI=1S/C29H44O5/c1-16-12-25(31)29(32-15-16)17(2)26-24(34-29)14-23-21-7-6-19-13-20(33-18(3)30)8-10-27(19,4)22(21)9-11-28(23,26)5/h16-17,19-24,26H,6-15H2,1-5H3
TUJVKSOFWMFECQ-UHFFFAOYSA-N
CSID:547193, http://www.chemspider.com/Chemical-Structure.547193.html (accessed 08:56, May 16, 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) = 6.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.97 (Adapted Stein & Brown method) Melting Pt (deg C): 216.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-010 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 0.002647 log Kow used: 6.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.712E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.57 (KowWin est) Log Kaw used: -7.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5430 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6187 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8927 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2845 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1441 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): 2.29E-006 Pa (1.72E-008 mm Hg) Log Koa (Koawin est ): 14.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31 Octanol/air (Koa) model: 82.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.4621 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.228E+004 Log Koc: 4.089 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.355 (BCF = 2.266e+004) log Kow used: 6.57 (estimated) Volatilization from Water: Henry LC: 2.7E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.714E+006 hours (1.964E+005 days) Half-Life from Model Lake : 5.143E+007 hours (2.143E+006 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.75 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 0.00759 3.27 1000 Water 0.893 4.32e+003 1000 Soil 48.3 8.64e+003 1000 Sediment 50.8 3.89e+004 0 Persistence Time: 1.17e+004 hr
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