Try beta.chemspider
6-Methyl-3,20-dioxo-19-norpregna-4,6-dien-17-yl acetate
CC(=O)C2(CCC1C3\C=C(\C)C\4=C\C(=O)CCC/4C3CCC12C)OC(C)=O
InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3
IIVBFTNIGYRNQY-UHFFFAOYSA-N
CSID:10675311, http://www.chemspider.com/Chemical-Structure.10675311.html (accessed 02:24, Jul 3, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.10 (Adapted Stein & Brown method) Melting Pt (deg C): 187.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-008 (Modified Grain method) Subcooled liquid VP: 6.14E-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): 4.339 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.505 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 : 9.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.382E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -7.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.972 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3911 Biowin2 (Non-Linear Model) : 0.0741 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0514 (months ) Biowin4 (Primary Survey Model) : 3.1908 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5065 Biowin6 (MITI Non-Linear Model): 0.0977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4719 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): 8.19E-005 Pa (6.14E-007 mm Hg) Log Koa (Koawin est ): 10.972 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0366 Octanol/air (Koa) model: 0.023 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.57 Mackay model : 0.746 Octanol/air (Koa) model: 0.648 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.1779 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.829 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3700 Log Koc: 3.568 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.032 (BCF = 107.7) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 9.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.218E+006 hours (5.076E+004 days) Half-Life from Model Lake : 1.329E+007 hours (5.538E+005 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 0.0026 0.11 1000 Water 13.3 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 1.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight