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3-[(4-Chlorophenyl)(phenyl)methoxy]-1-methylpyrrolidine
CN1CCC(C1)OC(c2ccccc2)c3ccc(cc3)Cl
InChI=1S/C18H20ClNO/c1-20-12-11-17(13-20)21-18(14-5-3-2-4-6-14)15-7-9-16(19)10-8-15/h2-10,17-18H,11-13H2,1H3
CMARNPIDSNAMJM-UHFFFAOYSA-N
CSID:174781, http://www.chemspider.com/Chemical-Structure.174781.html (accessed 23:37, Apr 25, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.69 (Adapted Stein & Brown method) Melting Pt (deg C): 133.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-006 (Modified Grain method) Subcooled liquid VP: 2.31E-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): 41.95 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.789E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -7.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0031 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0841 (months ) Biowin4 (Primary Survey Model) : 2.9541 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1267 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9061 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): 0.00308 Pa (2.31E-005 mm Hg) Log Koa (Koawin est ): 11.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000974 Octanol/air (Koa) model: 0.0431 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.034 Mackay model : 0.0723 Octanol/air (Koa) model: 0.775 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.4136 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.152 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0531 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.635E+004 Log Koc: 4.421 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.423 (BCF = 264.9) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.6E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.357E+005 hours (2.649E+004 days) Half-Life from Model Lake : 6.935E+006 hours (2.89E+005 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.00687 2.3 1000 Water 8.94 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.1 1.3e+004 0 Persistence Time: 2.72e+003 hr
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