Try beta.chemspider
Methyl 2-(3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoate
CC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C(=O)OC
InChI=1S/C23H38O5/c1-12(21(27)28-4)15-5-6-16-20-17(11-19(26)23(15,16)3)22(2)8-7-14(24)9-13(22)10-18(20)25/h12-20,24-26H,5-11H2,1-4H3
RKZIYOHKBLFLTH-UHFFFAOYSA-N
CSID:3377874, http://www.chemspider.com/Chemical-Structure.3377874.html (accessed 20:12, Apr 26, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.30 (Adapted Stein & Brown method) Melting Pt (deg C): 207.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.5E-013 (Modified Grain method) Subcooled liquid VP: 4.68E-011 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): 12.9 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1903.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-011 atm-m3/mole Group Method: 7.92E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.213E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -8.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.237 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8422 Biowin2 (Non-Linear Model) : 0.8010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5231 (weeks-months) Biowin4 (Primary Survey Model) : 3.5889 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6893 Biowin6 (MITI Non-Linear Model): 0.1181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2709 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): 6.24E-009 Pa (4.68E-011 mm Hg) Log Koa (Koawin est ): 11.237 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 481 Octanol/air (Koa) model: 0.0424 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.772 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.0220 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.251 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1831 Log Koc: 3.263 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.472 (BCF = 29.67) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 9.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.242E+007 hours (5.177E+005 days) Half-Life from Model Lake : 1.355E+008 hours (5.648E+006 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.153 4.5 1000 Water 18.8 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.289 8.1e+003 0 Persistence Time: 1.12e+003 hr
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