Try beta.chemspider
- 7 of 7 defined stereocentres
[(3beta,17beta)-3-Hydroxyandrost-4-en-17-yl]methyl hydrogen sulfate
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2COS(=O)(=O)O)CCC4=C[C@H](CC[C@]34C)O
InChI=1S/C20H32O5S/c1-19-9-7-15(21)11-13(19)3-5-16-17-6-4-14(12-25-26(22,23)24)20(17,2)10-8-18(16)19/h11,14-18,21H,3-10,12H2,1-2H3,(H,22,23,24)/t14-,15+,16+,17+,18+,19+,20-/m1/s1
CSWRTNVICCJJLL-IPOQXWOTSA-N
CSID:408830, http://www.chemspider.com/Chemical-Structure.408830.html (accessed 23:50, May 9, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.77 (Adapted Stein & Brown method) Melting Pt (deg C): 218.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-013 (Modified Grain method) Subcooled liquid VP: 2.54E-011 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): 153.2 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9399e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.299E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -9.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3553 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0851 (months ) Biowin4 (Primary Survey Model) : 3.1155 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1410 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6691 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): 3.39E-009 Pa (2.54E-011 mm Hg) Log Koa (Koawin est ): 11.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 886 Octanol/air (Koa) model: 0.103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.892 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.5343 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.083 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 4.526E+004 Log Koc: 4.656 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 = 0.500 (BCF = 3.162) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 2.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.52E+008 hours (1.883E+007 days) Half-Life from Model Lake : 4.931E+009 hours (2.055E+008 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.0597 1.37 1000 Water 37.4 1.44e+003 1000 Soil 62.4 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 987 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight