Try beta.chemspider
16,17-Epoxypregn-4-ene-3,20-dione
CC(=O)C12C(O1)CC3C2(CCC4C3CCC5=CC(=O)CCC45C)C
InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3
LHNVKVKZPHUYQO-UHFFFAOYSA-N
CSID:468921, http://www.chemspider.com/Chemical-Structure.468921.html (accessed 14:51, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.65 (Adapted Stein & Brown method) Melting Pt (deg C): 168.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-007 (Modified Grain method) Subcooled liquid VP: 1.54E-005 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): 5.931 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.65E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.753E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -7.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2943 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7833 (months ) Biowin4 (Primary Survey Model) : 2.8594 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3701 Biowin6 (MITI Non-Linear Model): 0.0486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2022 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): 0.00205 Pa (1.54E-005 mm Hg) Log Koa (Koawin est ): 11.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00146 Octanol/air (Koa) model: 0.052 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0501 Mackay model : 0.105 Octanol/air (Koa) model: 0.806 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.5381 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.277 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 769.9 Log Koc: 2.886 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.900E-004 L/mol-sec Ka Half-Life at pH 7: 1155.718 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.139 (BCF = 137.6) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 5.65E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.878E+006 hours (7.825E+004 days) Half-Life from Model Lake : 2.049E+007 hours (8.537E+005 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.00275 2.31 1000 Water 9.11 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight