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(2-Chlorophenyl)-N-(4-ethylbenzyl)methanaminium
Clc1ccccc1C[NH2+]Cc2ccc(cc2)CC
InChI=1S/C16H18ClN/c1-2-13-7-9-14(10-8-13)11-18-12-15-5-3-4-6-16(15)17/h3-10,18H,2,11-12H2,1H3/p+1
GOGIUNJFIWGCRB-UHFFFAOYSA-O
CSID:5644688, http://www.chemspider.com/Chemical-Structure.5644688.html (accessed 12:30, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.45 (Adapted Stein & Brown method) Melting Pt (deg C): 115.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-005 (Modified Grain method) Subcooled liquid VP: 8.78E-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): 13.2 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4093 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.874E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -5.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6500 Biowin2 (Non-Linear Model) : 0.2672 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3681 (weeks-months) Biowin4 (Primary Survey Model) : 3.2823 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1222 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3684 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): 0.0117 Pa (8.78E-005 mm Hg) Log Koa (Koawin est ): 10.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000256 Octanol/air (Koa) model: 0.00434 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00917 Mackay model : 0.0201 Octanol/air (Koa) model: 0.258 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.0476 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.441 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.122E+005 Log Koc: 5.050 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 = 3.093 (BCF = 1239) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 1.18E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7999 hours (333.3 days) Half-Life from Model Lake : 8.739E+004 hours (3641 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 0.0852 2.88 1000 Water 11.9 900 1000 Soil 64.7 1.8e+003 1000 Sediment 23.3 8.1e+003 0 Persistence Time: 1.43e+003 hr
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