Try beta.chemspider
- 5 of 5 defined stereocentres
(17alpha)-17-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl sulfamate
O=S(=O)(Oc1cc4c(cc1)[C@H]3CC[C@]2([C@@H](CC[C@]2(C#C)O)[C@@H]3CC4)C)N
InChI=1S/C20H25NO4S/c1-3-20(22)11-9-18-17-6-4-13-12-14(25-26(21,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,22H,4,6,8-11H2,2H3,(H2,21,23,24)/t16-,17-,18+,19+,20+/m1/s1
FIILGZCJKYBWGS-SLHNCBLASA-N
CSID:7975539, http://www.chemspider.com/Chemical-Structure.7975539.html (accessed 01:10, Jul 5, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.40 (Adapted Stein & Brown method) Melting Pt (deg C): 213.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-012 (Modified Grain method) Subcooled liquid VP: 1.69E-010 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): 9.483 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.717 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.753E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -9.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3103 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7955 (months ) Biowin4 (Primary Survey Model) : 2.8621 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1866 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9226 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): 2.25E-008 Pa (1.69E-010 mm Hg) Log Koa (Koawin est ): 12.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 133 Octanol/air (Koa) model: 1.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.5504 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.433 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.718E+004 Log Koc: 4.674 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 = 1.698 (BCF = 49.94) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 7.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.589E+008 hours (6.621E+006 days) Half-Life from Model Lake : 1.733E+009 hours (7.223E+007 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 0.0561 2.86 1000 Water 13.8 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 0.45 1.3e+004 0 Persistence Time: 1.81e+003 hr
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