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Methyl 3-{2-[benzyl(methyl)amino]ethyl}benzoate
CN(CCc1cccc(c1)C(=O)OC)Cc2ccccc2
InChI=1S/C18H21NO2/c1-19(14-16-7-4-3-5-8-16)12-11-15-9-6-10-17(13-15)18(20)21-2/h3-10,13H,11-12,14H2,1-2H3
IGJQEMHBYKNIQR-UHFFFAOYSA-N
CSID:36560, http://www.chemspider.com/Chemical-Structure.36560.html (accessed 00:39, Apr 24, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.72 (Adapted Stein & Brown method) Melting Pt (deg C): 124.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.94E-006 (Modified Grain method) Subcooled liquid VP: 2.87E-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): 142.9 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.529 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 : 2.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.671E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -7.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7643 Biowin2 (Non-Linear Model) : 0.9615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4055 (weeks-months) Biowin4 (Primary Survey Model) : 3.3162 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1408 Biowin6 (MITI Non-Linear Model): 0.0602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9699 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): 0.00383 Pa (2.87E-005 mm Hg) Log Koa (Koawin est ): 10.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000784 Octanol/air (Koa) model: 0.0107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0275 Mackay model : 0.059 Octanol/air (Koa) model: 0.461 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.9181 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.367 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0433 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.28E+004 Log Koc: 4.358 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.458E-002 L/mol-sec Kb Half-Life at pH 8: 231.997 days Kb Half-Life at pH 7: 6.352 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.040 (BCF = 109.5) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 2.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.831E+005 hours (2.013E+004 days) Half-Life from Model Lake : 5.271E+006 hours (2.196E+005 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 0.0137 2.73 1000 Water 12.3 900 1000 Soil 86.7 1.8e+003 1000 Sediment 1.02 8.1e+003 0 Persistence Time: 1.7e+003 hr
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