- 6 of 6 defined stereocentres
20-Methylpregn-4-en-3-one
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI=1S/C22H34O/c1-14(2)18-7-8-19-17-6-5-15-13-16(23)9-11-21(15,3)20(17)10-12-22(18,19)4/h13-14,17-20H,5-12H2,1-4H3/t17-,18+,19-,20-,21-,22+/m0/s1
ATVHBCDLGLNZIR-GFJXEVPCSA-N
CSID:148697, http://www.chemspider.com/Chemical-Structure.148697.html (accessed 05:58, Mar 29, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.13 (Adapted Stein & Brown method) Melting Pt (deg C): 136.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-006 (Modified Grain method) Subcooled liquid VP: 6.3E-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): 0.0583 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.092463 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.379E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -2.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.164 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2368 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0574 (months ) Biowin4 (Primary Survey Model) : 3.0649 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1942 Biowin6 (MITI Non-Linear Model): 0.0281 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5842 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): 0.0084 Pa (6.3E-005 mm Hg) Log Koa (Koawin est ): 8.164 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000357 Octanol/air (Koa) model: 3.58E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0127 Mackay model : 0.0278 Octanol/air (Koa) model: 0.00286 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.6451 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.215 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): 0.0203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.413E+005 Log Koc: 5.150 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 = 4.023 (BCF = 1.054e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 0.000226 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.404 hours Half-Life from Model Lake : 218.6 hours (9.107 days) Removal In Wastewater Treatment: Total removal: 92.66 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0341 2.21 1000 Water 2.48 1.44e+003 1000 Soil 39.5 2.88e+003 1000 Sediment 58 1.3e+004 0 Persistence Time: 3.51e+003 hr
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