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N-Benzyl-1-(2-chloro-5-ethoxy-4-methoxyphenyl)methanamine
CCOc1cc(c(cc1OC)Cl)CNCc2ccccc2
InChI=1S/C17H20ClNO2/c1-3-21-17-9-14(15(18)10-16(17)20-2)12-19-11-13-7-5-4-6-8-13/h4-10,19H,3,11-12H2,1-2H3
ODNJDJSWRUYWOW-UHFFFAOYSA-N
CSID:744238, http://www.chemspider.com/Chemical-Structure.744238.html (accessed 06:17, Jul 9, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.16 (Adapted Stein & Brown method) Melting Pt (deg C): 143.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-007 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 42.37 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9791 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.341E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -7.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9653 Biowin2 (Non-Linear Model) : 0.9830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2470 (months ) Biowin4 (Primary Survey Model) : 3.4436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2287 Biowin6 (MITI Non-Linear Model): 0.0431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3695 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): 0.00163 Pa (1.22E-005 mm Hg) Log Koa (Koawin est ): 11.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00184 Octanol/air (Koa) model: 0.169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0625 Mackay model : 0.129 Octanol/air (Koa) model: 0.931 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.1624 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.187 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.42E+004 Log Koc: 4.534 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 = 2.398 (BCF = 250.1) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 3.73E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.745E+006 hours (1.144E+005 days) Half-Life from Model Lake : 2.994E+007 hours (1.248E+006 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 0.00182 2.37 1000 Water 8.6 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.71 1.3e+004 0 Persistence Time: 2.87e+003 hr
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