Try beta.chemspider
- 7 of 7 defined stereocentres
(3beta,9beta,14beta)-3-Hydroxy-20-oxopregn-5-en-21-yl acetate
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3/t16-,17-,18+,19+,20+,22-,23-/m0/s1
MDJRZSNPHZEMJH-IVPNHWPWSA-N
CSID:1068408, http://www.chemspider.com/Chemical-Structure.1068408.html (accessed 23:33, May 12, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.18 (Adapted Stein & Brown method) Melting Pt (deg C): 185.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-010 (Modified Grain method) MP (exp database): 184.5 deg C Subcooled liquid VP: 6.44E-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): 6.263 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.996 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.094E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -8.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5411 Biowin2 (Non-Linear Model) : 0.2667 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2250 (months ) Biowin4 (Primary Survey Model) : 3.3367 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6327 Biowin6 (MITI Non-Linear Model): 0.1910 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9688 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): 8.59E-007 Pa (6.44E-009 mm Hg) Log Koa (Koawin est ): 12.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49 Octanol/air (Koa) model: 0.259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.4712 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.057 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): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2132 Log Koc: 3.329 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.998E+000 L/mol-sec Kb Half-Life at pH 8: 4.016 days Kb Half-Life at pH 7: 40.159 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.326 (BCF = 211.8) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.752E+006 hours (2.396E+005 days) Half-Life from Model Lake : 6.274E+007 hours (2.614E+006 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.0286 1.35 1000 Water 12.3 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 3.12 1.3e+004 0 Persistence Time: 1.86e+003 hr
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