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- 7 of 7 defined stereocentres
(1R,2S,5R)-5-Methyl-2-(2-phenyl-2-propanyl)cyclohexyl (1S,3S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
O=C(O[C@H]2[C@H](C(c1ccccc1)(C)C)CC[C@@H](C)C2)[C@H]5N([C@@H](c3ccccc3)C)[C@@H]4\C=C/[C@H]5CC4
InChI=1S/C32H41NO2/c1-22-15-20-28(32(3,4)26-13-9-6-10-14-26)29(21-22)35-31(34)30-25-16-18-27(19-17-25)33(30)23(2)24-11-7-5-8-12-24/h5-14,16,18,22-23,25,27-30H,15,17,19-21H2,1-4H3/t22-,23-,25+,27-,28-,29-,30+/m1/s1
WELDYRPUVOGIHI-OFYITUCLSA-N
CSID:9298673, http://www.chemspider.com/Chemical-Structure.9298673.html (accessed 02:54, 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) = 8.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.55 (Adapted Stein & Brown method) Melting Pt (deg C): 225.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-011 (Modified Grain method) Subcooled liquid VP: 5.81E-009 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): 0.0003113 log Kow used: 8.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00011993 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 : 5.98E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.334E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.84 (KowWin est) Log Kaw used: -5.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5642 Biowin2 (Non-Linear Model) : 0.5106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8741 (months ) Biowin4 (Primary Survey Model) : 2.9645 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1049 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7147 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): 7.75E-007 Pa (5.81E-009 mm Hg) Log Koa (Koawin est ): 14.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87 Octanol/air (Koa) model: 69.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.3453 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.915 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.047E+007 Log Koc: 7.906 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.104E-006 L/mol-sec Kb Half-Life at pH 8: 2710.142 years Kb Half-Life at pH 7: 2.710E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.287 (BCF = 193.8) log Kow used: 8.84 (estimated) Volatilization from Water: Henry LC: 5.98E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.127E+004 hours (886.1 days) Half-Life from Model Lake : 2.322E+005 hours (9674 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00765 0.785 1000 Water 1.39 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.72e+003 hr
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