Try beta.chemspider
- 3 of 7 defined stereocentres
(8xi,9xi,14xi)-3-Acetoxy-6-methyl-20-oxopregna-4,6-dien-17-yl hexanoate
CCCCCC(=O)O[C@@]1(CCC2[C@@]1(CCC3C2C=C(C4=CC(CC[C@]34C)OC(=O)C)C)C)C(=O)C
InChI=1S/C30H44O5/c1-7-8-9-10-27(33)35-30(20(3)31)16-13-25-23-17-19(2)26-18-22(34-21(4)32)11-14-28(26,5)24(23)12-15-29(25,30)6/h17-18,22-25H,7-16H2,1-6H3/t22?,23?,24?,25?,28-,29+,30+/m1/s1
ZPYPZEQRDUNLER-ZLKMCFEPSA-N
CSID:17460639, http://www.chemspider.com/Chemical-Structure.17460639.html (accessed 07:26, 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) = 7.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.51 (Adapted Stein & Brown method) Melting Pt (deg C): 199.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-010 (Modified Grain method) Subcooled liquid VP: 3.78E-008 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): 0.0006441 log Kow used: 7.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.357E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.19 (KowWin est) Log Kaw used: -5.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4286 Biowin2 (Non-Linear Model) : 0.6239 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0480 (months ) Biowin4 (Primary Survey Model) : 3.3929 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6589 Biowin6 (MITI Non-Linear Model): 0.1479 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6153 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): 5.04E-006 Pa (3.78E-008 mm Hg) Log Koa (Koawin est ): 12.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.595 Octanol/air (Koa) model: 2.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.979 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.2105 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.813 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.319E+005 Log Koc: 5.521 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.020E-002 L/mol-sec Kb Half-Life at pH 8: 100.024 days Kb Half-Life at pH 7: 2.738 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.544 (BCF = 3.497e+004) log Kow used: 7.19 (estimated) Volatilization from Water: Henry LC: 4.46E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.89E+004 hours (1204 days) Half-Life from Model Lake : 3.155E+005 hours (1.315E+004 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.00113 0.109 1000 Water 1.51 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.6e+003 hr
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