- Double-bond stereo
(17E)-2-(Adamantan-1-yl)-17-(methoxyimino)estra-1(10),2,4-trien-3-ol
O(\N=C4\C3(C)CCC2c1cc(c(O)cc1CCC2C3CC4)C57CC6CC(CC(C5)C6)C7)C
InChI=1S/C29H39NO2/c1-28-8-7-21-22(24(28)5-6-27(28)30-32-2)4-3-20-12-26(31)25(13-23(20)21)29-14-17-9-18(15-29)11-19(10-17)16-29/h12-13,17-19,21-22,24,31H,3-11,14-16H2,1-2H3/b30-27+
VSEWXUMCYFNZSK-KDJFERLWSA-N
CSID:9735879, http://www.chemspider.com/Chemical-Structure.9735879.html (accessed 15:46, Apr 20, 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) = 9.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.10 (Adapted Stein & Brown method) Melting Pt (deg C): 217.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-011 (Modified Grain method) Subcooled liquid VP: 1.77E-009 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): 6.95e-005 log Kow used: 9.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9742e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.273E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.38 (KowWin est) Log Kaw used: -6.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3984 Biowin2 (Non-Linear Model) : 0.0106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7233 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8179 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1475 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4277 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): 2.36E-007 Pa (1.77E-009 mm Hg) Log Koa (Koawin est ): 15.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.7 Octanol/air (Koa) model: 621 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.2454 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.827 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.221E+008 Log Koc: 8.859 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 = 1.093 (BCF = 12.4) log Kow used: 9.38 (estimated) Volatilization from Water: Henry LC: 2.32E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.255E+004 hours (2190 days) Half-Life from Model Lake : 5.735E+005 hours (2.39E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00666 1.65 1000 Water 0.737 4.32e+003 1000 Soil 40.3 8.64e+003 1000 Sediment 58.9 3.89e+004 0 Persistence Time: 1.09e+004 hr
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