Try beta.chemspider
- 6 of 6 defined stereocentres
17-Hydroxy-16-methylenepregn-4-ene-3,20-dione
CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
InChI=1S/C22H30O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h12,17-19,25H,1,5-11H2,2-4H3/t17-,18+,19+,20+,21+,22+/m1/s1
CAHSRYQWSFJFGS-GUCLMQHLSA-N
CSID:167305, http://www.chemspider.com/Chemical-Structure.167305.html (accessed 04:00, May 6, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.06 (Adapted Stein & Brown method) Melting Pt (deg C): 181.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-010 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 23.15 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5107 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.935E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -6.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.807 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0464 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7610 (months ) Biowin4 (Primary Survey Model) : 2.8489 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3268 Biowin6 (MITI Non-Linear Model): 0.0437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1314 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): 2.6E-006 Pa (1.95E-008 mm Hg) Log Koa (Koawin est ): 9.807 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.15 Octanol/air (Koa) model: 0.00157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 0.112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.1824 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.849 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 629.9 Log Koc: 2.799 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.989 (BCF = 97.6) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 1.18E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.182E+004 hours (3826 days) Half-Life from Model Lake : 1.002E+006 hours (4.174E+004 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 0.0393 1.49 1000 Water 14 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 1.17 1.3e+004 0 Persistence Time: 1.67e+003 hr
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