- 5 of 5 defined stereocentres
(17beta)-3-Hydroxy-2-methoxyestra-1(10),2,4-trien-17-yl sulfamate
C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)N)O)OC
InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)25-26(20,22)23)4-3-11-9-16(21)17(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1
AOEHUXLJSHGXHN-SSTWWWIQSA-N
CSID:17256517, http://www.chemspider.com/Chemical-Structure.17256517.html (accessed 13:06, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.45 (Adapted Stein & Brown method) Melting Pt (deg C): 214.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-011 (Modified Grain method) Subcooled liquid VP: 2.69E-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): 13.16 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 597.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.803E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -10.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7391 Biowin2 (Non-Linear Model) : 0.5447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9926 (months ) Biowin4 (Primary Survey Model) : 3.1236 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0079 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2743 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): 3.59E-007 Pa (2.69E-009 mm Hg) Log Koa (Koawin est ): 13.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36 Octanol/air (Koa) model: 4.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.7065 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.226 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 : 3.813E+005 Log Koc: 5.581 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 = 1.537 (BCF = 34.42) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 1.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.049E+009 hours (4.371E+007 days) Half-Life from Model Lake : 1.145E+010 hours (4.769E+008 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.00253 2.45 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.227 1.3e+004 0 Persistence Time: 2.57e+003 hr
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