- Double-bond stereo
- 6 of 6 defined stereocentres
(20E)-20-(Methoxyimino)pregn-4-en-3-one
C/C(=N\OC)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI=1S/C22H33NO2/c1-14(23-25-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h13,17-20H,5-12H2,1-4H3/b23-14+/t17-,18+,19-,20-,21-,22+/m0/s1
VYLBCLACJZSBPC-RTXDEMRGSA-N
CSID:7851603, http://www.chemspider.com/Chemical-Structure.7851603.html (accessed 03:53, Apr 19, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.81 (Adapted Stein & Brown method) Melting Pt (deg C): 155.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-007 (Modified Grain method) Subcooled liquid VP: 4.54E-006 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): 0.3795 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.477E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -3.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2230 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9933 (months ) Biowin4 (Primary Survey Model) : 3.0230 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1586 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4184 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): 0.000605 Pa (4.54E-006 mm Hg) Log Koa (Koawin est ): 8.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00496 Octanol/air (Koa) model: 0.000175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.152 Mackay model : 0.284 Octanol/air (Koa) model: 0.0138 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.1161 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.245 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): 0.218 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.035E+005 Log Koc: 5.702 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 = 3.134 (BCF = 1361) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 3.27E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 333.7 hours (13.91 days) Half-Life from Model Lake : 3796 hours (158.2 days) Removal In Wastewater Treatment: Total removal: 77.07 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.37 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0484 2.26 1000 Water 8.94 1.44e+003 1000 Soil 64.9 2.88e+003 1000 Sediment 26.1 1.3e+004 0 Persistence Time: 2.17e+003 hr
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