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- 7 of 7 defined stereocentres
N-[(3beta,20S)-3-Methoxypregna-5,16-dien-20-yl]-N-methylformamide
C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC)C)C)N(C)C=O
InChI=1S/C24H37NO2/c1-16(25(4)15-26)20-8-9-21-19-7-6-17-14-18(27-5)10-12-23(17,2)22(19)11-13-24(20,21)3/h6,8,15-16,18-19,21-22H,7,9-14H2,1-5H3/t16-,18-,19-,21-,22-,23-,24+/m0/s1
UWFDYAWULNEXBD-YULCGJSVSA-N
CSID:9947822, http://www.chemspider.com/Chemical-Structure.9947822.html (accessed 10:53, May 4, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.98 (Adapted Stein & Brown method) Melting Pt (deg C): 182.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-008 (Modified Grain method) Subcooled liquid VP: 9.75E-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): 0.4324 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.458 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.499E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -6.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0656 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8909 (months ) Biowin4 (Primary Survey Model) : 3.2005 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0217 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0506 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): 0.00013 Pa (9.75E-007 mm Hg) Log Koa (Koawin est ): 11.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0231 Octanol/air (Koa) model: 0.0302 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.455 Mackay model : 0.649 Octanol/air (Koa) model: 0.707 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.5576 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.513E+004 Log Koc: 4.741 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 = 2.929 (BCF = 849.7) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 1.02E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.106E+005 hours (4610 days) Half-Life from Model Lake : 1.207E+006 hours (5.03E+004 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.0137 0.669 1000 Water 10.2 1.44e+003 1000 Soil 73.4 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 2.07e+003 hr
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