Try beta.chemspider
- 8 of 8 defined stereocentres
(3alpha,5alpha,8alpha,14beta,17beta)-17-[(Cyanomethyl)(methyl)amino]androstan-3-yl chloroacetate
C[C@]12CC[C@H](C[C@@H]1CC[C@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4N(C)CC#N)C)OC(=O)CCl
InChI=1S/C24H37ClN2O2/c1-23-10-8-17(29-22(28)15-25)14-16(23)4-5-18-19-6-7-21(27(3)13-12-26)24(19,2)11-9-20(18)23/h16-21H,4-11,13-15H2,1-3H3/t16-,17+,18+,19+,20-,21-,23-,24-/m0/s1
JOKRPORJXQCDAP-HUSKJFLNSA-N
CSID:10047260, http://www.chemspider.com/Chemical-Structure.10047260.html (accessed 14:11, May 21, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.44 (Adapted Stein & Brown method) Melting Pt (deg C): 203.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.37E-010 (Modified Grain method) Subcooled liquid VP: 7.18E-008 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): 0.6331 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.88E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.199E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -8.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3438 Biowin2 (Non-Linear Model) : 0.1457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4744 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7086 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2787 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7802 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): 9.57E-006 Pa (7.18E-008 mm Hg) Log Koa (Koawin est ): 13.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.313 Octanol/air (Koa) model: 8.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.6048 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.503E+004 Log Koc: 4.875 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.207E+000 L/mol-sec Kb Half-Life at pH 8: 3.634 days Kb Half-Life at pH 7: 36.340 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.174 (BCF = 1493) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 7.88E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.525E+007 hours (6.352E+005 days) Half-Life from Model Lake : 1.663E+008 hours (6.93E+006 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.00186 5.28 1000 Water 2.92 4.32e+003 1000 Soil 81.9 8.64e+003 1000 Sediment 15.1 3.89e+004 0 Persistence Time: 9.26e+003 hr
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