Try beta.chemspider
- 5 of 5 defined stereocentres
(17beta)-17-Hydroxy-17-(4-isopropylbenzyl)estra-1,3,5(10)-trien-3-yl sulfamate
O=S(=O)(Oc1cc5c(cc1)[C@H]4CC[C@]2([C@@H](CC[C@@]2(O)Cc3ccc(cc3)C(C)C)[C@@H]4CC5)C)N
InChI=1S/C28H37NO4S/c1-18(2)20-6-4-19(5-7-20)17-28(30)15-13-26-25-10-8-21-16-22(33-34(29,31)32)9-11-23(21)24(25)12-14-27(26,28)3/h4-7,9,11,16,18,24-26,30H,8,10,12-15,17H2,1-3H3,(H2,29,31,32)/t24-,25-,26+,27+,28-/m1/s1
DOHMYVNMZMZHOG-URYJJRPLSA-N
CSID:8088836, http://www.chemspider.com/Chemical-Structure.8088836.html (accessed 18:50, Apr 30, 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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.69 (Adapted Stein & Brown method) Melting Pt (deg C): 258.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-016 (Modified Grain method) Subcooled liquid VP: 1.74E-013 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): 0.00228 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018814 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.373E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -9.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.115 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3681 Biowin2 (Non-Linear Model) : 0.0067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4067 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5689 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5402 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6666 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): 2.32E-011 Pa (1.74E-013 mm Hg) Log Koa (Koawin est ): 16.115 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+005 Octanol/air (Koa) model: 3.2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.2046 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.362 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.082E+006 Log Koc: 6.706 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 = 4.351 (BCF = 2.242e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 6.82E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.888E+008 hours (7.867E+006 days) Half-Life from Model Lake : 2.06E+009 hours (8.582E+007 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 0.0109 2.72 1000 Water 0.982 4.32e+003 1000 Soil 43.5 8.64e+003 1000 Sediment 55.5 3.89e+004 0 Persistence Time: 1.04e+004 hr
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