Try beta.chemspider
- 3 of 4 defined stereocentres
Methyl 14-hydroxy-1,7,17-trioxoandrost-8-en-19-oate
C[C@]12CCC3=C([C@@]1(CCC2=O)O)C(=O)CC4[C@@]3(C(=O)CCC4)C(=O)OC
InChI=1S/C20H24O6/c1-18-8-6-12-16(19(18,25)9-7-14(18)22)13(21)10-11-4-3-5-15(23)20(11,12)17(24)26-2/h11,25H,3-10H2,1-2H3/t11?,18-,19-,20-/m1/s1
GYYNKXHCVKWBDR-MTFGEHSSSA-N
CSID:19981003, http://www.chemspider.com/Chemical-Structure.19981003.html (accessed 07:39, May 13, 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) = -0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.37 (Adapted Stein & Brown method) Melting Pt (deg C): 206.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-012 (Modified Grain method) Subcooled liquid VP: 4.53E-010 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): 1.039e+005 log Kow used: -0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1241e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.456E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.91 (KowWin est) Log Kaw used: -16.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2188 Biowin2 (Non-Linear Model) : 0.0104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8391 (months ) Biowin4 (Primary Survey Model) : 3.0297 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7170 Biowin6 (MITI Non-Linear Model): 0.5236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3238 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): 6.04E-008 Pa (4.53E-010 mm Hg) Log Koa (Koawin est ): 15.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 49.7 Octanol/air (Koa) model: 586 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.0217 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.944 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs 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 : 32.1 Log Koc: 1.507 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.377E-006 L/mol-sec Kb Half-Life at pH 8: 1.595E+004 years Kb Half-Life at pH 7: 1.595E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.91 (estimated) Volatilization from Water: Henry LC: 1.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.821E+014 hours (3.676E+013 days) Half-Life from Model Lake : 9.623E+015 hours (4.01E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.92e-008 1.65 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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