Try beta.chemspider
- 6 of 6 defined stereocentres
(8alpha,9beta,10alpha,14beta,17alpha)-3-Oxoandrost-4-en-17-yl propionate
CCC(=O)O[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@@]34C)C
InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22+/m1/s1
PDMMFKSKQVNJMI-ZQMBKUMFSA-N
CSID:10043757, http://www.chemspider.com/Chemical-Structure.10043757.html (accessed 20:38, Apr 26, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.30 (Adapted Stein & Brown method) Melting Pt (deg C): 157.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.04E-007 (Modified Grain method) MP (exp database): 120 deg C Subcooled liquid VP: 4.41E-006 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): 0.5693 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.48 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.78349 mg/L Wat Sol (Exper. database match) = 1.48 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.013E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -4.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3967 Biowin2 (Non-Linear Model) : 0.1541 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1314 (months ) Biowin4 (Primary Survey Model) : 3.2506 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5484 Biowin6 (MITI Non-Linear Model): 0.1898 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1410 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): 0.000588 Pa (4.41E-006 mm Hg) Log Koa (Koawin est ): 9.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0051 Octanol/air (Koa) model: 0.00116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.156 Mackay model : 0.29 Octanol/air (Koa) model: 0.0848 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.0761 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.233 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.422E+004 Log Koc: 4.384 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.059E-002 L/mol-sec Kb Half-Life at pH 8: 99.536 days Kb Half-Life at pH 7: 2.725 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.970 (BCF = 932.4) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 3.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3565 hours (148.5 days) Half-Life from Model Lake : 3.904E+004 hours (1627 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.0503 2.24 1000 Water 10.3 1.44e+003 1000 Soil 70.7 2.88e+003 1000 Sediment 18.9 1.3e+004 0 Persistence Time: 2.01e+003 hr
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