Try beta.chemspider
20-Oxopregnane-3,21-diyl diacetate
CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C
InChI=1S/C25H38O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h17-22H,5-14H2,1-4H3
AELZDZIWKOZSSW-UHFFFAOYSA-N
CSID:244068, http://www.chemspider.com/Chemical-Structure.244068.html (accessed 10:29, Apr 24, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.20 (Adapted Stein & Brown method) Melting Pt (deg C): 157.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-008 (Modified Grain method) Subcooled liquid VP: 9.63E-007 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): 0.121 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-008 atm-m3/mole Group Method: 6.89E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.934E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -6.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5356 Biowin2 (Non-Linear Model) : 0.7899 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1079 (months ) Biowin4 (Primary Survey Model) : 3.3727 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7106 Biowin6 (MITI Non-Linear Model): 0.2359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0163 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): 0.000128 Pa (9.63E-007 mm Hg) Log Koa (Koawin est ): 11.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0234 Octanol/air (Koa) model: 0.0512 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.458 Mackay model : 0.651 Octanol/air (Koa) model: 0.804 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.4484 E-12 cm3/molecule-sec Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.726 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.907E+004 Log Koc: 4.280 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.028E+000 L/mol-sec Kb Half-Life at pH 8: 3.956 days Kb Half-Life at pH 7: 39.562 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.166 (BCF = 1465) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 1.23E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.739E+004 hours (4058 days) Half-Life from Model Lake : 1.063E+006 hours (4.427E+004 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.0528 7.45 1000 Water 7.07 1.44e+003 1000 Soil 70.3 2.88e+003 1000 Sediment 22.5 1.3e+004 0 Persistence Time: 2.9e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight