Try beta.chemspider
- Charge
- 7 of 7 defined stereocentres
(3beta,9beta,10alpha,13alpha,14beta,17beta)-3-Acetoxyandrost-5-ene-17-carboxylate
CC(=O)O[C@H]1CC[C@]2([C@@H]3CC[C@@]4([C@@H]([C@@H]3CC=C2C1)CC[C@@H]4C(=O)[O-])C)C
InChI=1S/C22H32O4/c1-13(23)26-15-8-10-21(2)14(12-15)4-5-16-17-6-7-19(20(24)25)22(17,3)11-9-18(16)21/h4,15-19H,5-12H2,1-3H3,(H,24,25)/p-1/t15-,16-,17+,18+,19+,21+,22+/m0/s1
WVHKCBDRQIXZLC-BLXKWZJGSA-M
CSID:10042480, http://www.chemspider.com/Chemical-Structure.10042480.html (accessed 04:55, May 15, 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.04 (Adapted Stein & Brown method) Melting Pt (deg C): 187.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-008 (Modified Grain method) Subcooled liquid VP: 6.16E-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): 0.4662 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8329 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.39E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.251E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -6.465 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4549 Biowin2 (Non-Linear Model) : 0.3028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4831 (weeks-months) Biowin4 (Primary Survey Model) : 3.6353 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5272 Biowin6 (MITI Non-Linear Model): 0.1024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5488 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): 8.21E-005 Pa (6.16E-007 mm Hg) Log Koa (Koawin est ): 11.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0365 Octanol/air (Koa) model: 0.119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.569 Mackay model : 0.745 Octanol/air (Koa) model: 0.905 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.1907 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.134 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.199E+004 Log Koc: 4.079 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 8.39E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.325E+005 hours (5521 days) Half-Life from Model Lake : 1.446E+006 hours (6.023E+004 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 0.0303 1.41 1000 Water 8.99 900 1000 Soil 58.1 1.8e+003 1000 Sediment 32.9 8.1e+003 0 Persistence Time: 1.75e+003 hr
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