Try beta.chemspider
- 5 of 5 defined stereocentres
(17alpha)-3-Hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-17-yl hydrogen sulfate
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)OS(=O)(=O)O)O
InChI=1S/C20H24O5S/c1-3-20(25-26(22,23)24)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/t16-,17-,18+,19+,20+/m1/s1
JHKCCDZKVDAGJH-SLHNCBLASA-N
CSID:60441, http://www.chemspider.com/Chemical-Structure.60441.html (accessed 14:57, Apr 25, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.17 (Adapted Stein & Brown method) Melting Pt (deg C): 223.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-013 (Modified Grain method) Subcooled liquid VP: 3.64E-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): 502.6 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23280 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.691E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -12.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4256 Biowin2 (Non-Linear Model) : 0.0236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8497 (months ) Biowin4 (Primary Survey Model) : 2.9003 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1253 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8418 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): 4.85E-009 Pa (3.64E-011 mm Hg) Log Koa (Koawin est ): 13.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 618 Octanol/air (Koa) model: 14.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.1547 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.042 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 1.604E+006 Log Koc: 6.205 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: 1.77 (estimated) Volatilization from Water: Henry LC: 2.4E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.733E+010 hours (1.972E+009 days) Half-Life from Model Lake : 5.164E+011 hours (2.152E+010 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.00645 2.08 1000 Water 28.8 1.44e+003 1000 Soil 71.1 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.61e+003 hr
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