- 6 of 6 defined stereocentres
(2S,4aR,4bS,7S,8S,8aR)-8-(Cyanomethyl)-4a,7-dimethyl-7-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl acetate
Cc1nnc(o1)[C@]2(CC[C@H]3[C@H]([C@@H]2CC#N)CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI=1S/C23H31N3O3/c1-14-25-26-21(28-14)23(4)11-8-19-18(20(23)9-12-24)6-5-16-13-17(29-15(2)27)7-10-22(16,19)3/h5,17-20H,6-11,13H2,1-4H3/t17-,18+,19-,20-,22-,23-/m0/s1
NDWYZSPZBODTEA-QPJCPEQFSA-N
CSID:343912, http://www.chemspider.com/Chemical-Structure.343912.html (accessed 07:34, Mar 19, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.41 (Adapted Stein & Brown method) Melting Pt (deg C): 216.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-010 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 0.5793 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58267 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.282E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -8.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7263 Biowin2 (Non-Linear Model) : 0.9615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8794 (months ) Biowin4 (Primary Survey Model) : 3.0626 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3466 Biowin6 (MITI Non-Linear Model): 0.0230 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8808 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): 2.12E-006 Pa (1.59E-008 mm Hg) Log Koa (Koawin est ): 13.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42 Octanol/air (Koa) model: 2.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.8492 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.148 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): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.943E+004 Log Koc: 4.951 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 = 2.432 (BCF = 270.3) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 2.85E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.096E+007 hours (1.707E+006 days) Half-Life from Model Lake : 4.468E+008 hours (1.862E+007 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.00826 1.42 1000 Water 9.42 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 3.35 1.3e+004 0 Persistence Time: 2.54e+003 hr
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