- 7 of 7 defined stereocentres
(3beta)-6-Methyl-20-oxopregna-4,6-diene-3,17-diyl diacetate
CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=C[C@H](CC4)OC(=O)C)C
InChI=1S/C26H36O5/c1-15-13-20-21(24(5)10-7-19(14-23(15)24)30-17(3)28)8-11-25(6)22(20)9-12-26(25,16(2)27)31-18(4)29/h13-14,19-22H,7-12H2,1-6H3/t19-,20+,21-,22-,24+,25-,26-/m0/s1
SDHHPVPFUVQWKY-AVHYYFBHSA-N
CSID:170630, http://www.chemspider.com/Chemical-Structure.170630.html (accessed 12:35, Sep 21, 2023)
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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.09 (Adapted Stein & Brown method) Melting Pt (deg C): 169.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-008 (Modified Grain method) Subcooled liquid VP: 5.48E-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): 0.06944 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7496 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.446E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -6.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3469 Biowin2 (Non-Linear Model) : 0.3680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8737 (months ) Biowin4 (Primary Survey Model) : 3.2048 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6282 Biowin6 (MITI Non-Linear Model): 0.1360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4016 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): 7.31E-005 Pa (5.48E-007 mm Hg) Log Koa (Koawin est ): 11.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0411 Octanol/air (Koa) model: 0.0708 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.597 Mackay model : 0.767 Octanol/air (Koa) model: 0.85 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 282.7544 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.236 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): 0.682 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.738E+004 Log Koc: 4.437 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.262E-001 L/mol-sec Kb Half-Life at pH 8: 63.582 days Kb Half-Life at pH 7: 1.741 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.327 (BCF = 2124) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 1.44E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.417E+004 hours (3507 days) Half-Life from Model Lake : 9.184E+005 hours (3.827E+004 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.00208 0.109 1000 Water 7.28 1.44e+003 1000 Soil 56.4 2.88e+003 1000 Sediment 36.3 1.3e+004 0 Persistence Time: 2.48e+003 hr
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