Try beta.chemspider
- 3 of 6 defined stereocentres
(8xi,9xi,14xi)-6-Methyl-3,20-dioxopregna-4,6-dien-17-yl acetate
CC1=CC2C(CC[C@]3(C2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18?,19?,20?,22-,23+,24+/m1/s1
RQZAXGRLVPAYTJ-PSIBFMEISA-N
CSID:17460931, http://www.chemspider.com/Chemical-Structure.17460931.html (accessed 18:02, May 16, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.58 (Adapted Stein & Brown method) Melting Pt (deg C): 189.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.37E-009 (Modified Grain method) MP (exp database): 214 deg C Subcooled liquid VP: 4.49E-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): 1.459 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2 mg/L (37 deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9778 mg/L Wat Sol (Exper. database match) = 2.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.515E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -7.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2005 Biowin2 (Non-Linear Model) : 0.0116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8083 (months ) Biowin4 (Primary Survey Model) : 3.0172 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5204 Biowin6 (MITI Non-Linear Model): 0.1111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9252 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): 5.99E-005 Pa (4.49E-007 mm Hg) Log Koa (Koawin est ): 11.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0501 Octanol/air (Koa) model: 0.0489 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.644 Mackay model : 0.8 Octanol/air (Koa) model: 0.796 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 255.4102 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5721 Log Koc: 3.757 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.381 (BCF = 240.7) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 1.23E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.334E+005 hours (3.889E+004 days) Half-Life from Model Lake : 1.018E+007 hours (4.243E+005 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.00908 0.447 1000 Water 12 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 3.61 1.3e+004 0 Persistence Time: 1.9e+003 hr
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