Try beta.chemspider
- 5 of 6 defined stereocentres
(3beta,9xi)-17-Cyanoandrosta-5,16-dien-3-yl acetate
CC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C#N)C)C
InChI=1S/C22H29NO2/c1-14(24)25-17-8-10-21(2)15(12-17)4-6-18-19-7-5-16(13-23)22(19,3)11-9-20(18)21/h4-5,17-20H,6-12H2,1-3H3/t17-,18-,19-,20?,21-,22+/m0/s1
HCTQIFCJBHHREQ-LMYYBNQLSA-N
CSID:17460017, http://www.chemspider.com/Chemical-Structure.17460017.html (accessed 05:03, Jun 13, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.65 (Adapted Stein & Brown method) Melting Pt (deg C): 166.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.87E-008 (Modified Grain method) Subcooled liquid VP: 1.96E-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): 0.2551 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2762 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.203E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -4.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6992 Biowin2 (Non-Linear Model) : 0.9697 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0826 (months ) Biowin4 (Primary Survey Model) : 3.2148 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4543 Biowin6 (MITI Non-Linear Model): 0.0729 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7286 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): 0.000261 Pa (1.96E-006 mm Hg) Log Koa (Koawin est ): 8.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0115 Octanol/air (Koa) model: 0.000216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.293 Mackay model : 0.479 Octanol/air (Koa) model: 0.017 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0925 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.034 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 Hrs Fraction sorbed to airborne particulates (phi): 0.386 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.12E+004 Log Koc: 4.910 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 = 3.072 (BCF = 1181) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 2.21E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 490 hours (20.42 days) Half-Life from Model Lake : 5500 hours (229.2 days) Removal In Wastewater Treatment: Total removal: 74.30 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.62 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0296 1.33 1000 Water 9.5 1.44e+003 1000 Soil 67.2 2.88e+003 1000 Sediment 23.3 1.3e+004 0 Persistence Time: 2.1e+003 hr
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