Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1C3=CC=C(C=C3)Cl
InChI=1S/C15H18ClNO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3/t11-,12+,13+,14-/m0/s1
PRQICMQRAXJOCP-DGAVXFQQSA-N
CSID:8146467, http://www.chemspider.com/Chemical-Structure.8146467.html (accessed 12:07, Jul 26, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.46 (Adapted Stein & Brown method) Melting Pt (deg C): 130.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-006 (Modified Grain method) Subcooled liquid VP: 5.65E-005 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): 241.6 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.07 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 : 1.90E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.588E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -7.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8146 Biowin2 (Non-Linear Model) : 0.9420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4641 (weeks-months) Biowin4 (Primary Survey Model) : 3.4825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3831 Biowin6 (MITI Non-Linear Model): 0.0741 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0014 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): 0.00753 Pa (5.65E-005 mm Hg) Log Koa (Koawin est ): 10.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000398 Octanol/air (Koa) model: 0.00646 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0142 Mackay model : 0.0309 Octanol/air (Koa) model: 0.341 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.8734 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.574 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8921 Log Koc: 3.950 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.146E-006 L/mol-sec Kb Half-Life at pH 8: 6980.589 years Kb Half-Life at pH 7: 6.981E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.852 (BCF = 71.2) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 1.9E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.154E+005 hours (2.148E+004 days) Half-Life from Model Lake : 5.623E+006 hours (2.343E+005 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 0.0135 5.15 1000 Water 12.4 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.572 8.1e+003 0 Persistence Time: 1.74e+003 hr
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