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N-Benzyl-2-({2-[(3-chloro-2-methylphenyl)amino]-2-oxoethyl}amino)-N-ethyl-2-oxoethanaminium
Clc2cccc(NC(=O)CNC(=O)C[NH+](Cc1ccccc1)CC)c2C
InChI=1S/C20H24ClN3O2/c1-3-24(13-16-8-5-4-6-9-16)14-20(26)22-12-19(25)23-18-11-7-10-17(21)15(18)2/h4-11H,3,12-14H2,1-2H3,(H,22,26)(H,23,25)/p+1
DEAJYABUQSAECX-UHFFFAOYSA-O
CSID:7325809, http://www.chemspider.com/Chemical-Structure.7325809.html (accessed 03:53, Jun 6, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.92 (Adapted Stein & Brown method) Melting Pt (deg C): 252.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-013 (Modified Grain method) Subcooled liquid VP: 1.72E-010 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): 86.12 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 385.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.245E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -11.637 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7849 Biowin2 (Non-Linear Model) : 0.7720 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7503 (months ) Biowin4 (Primary Survey Model) : 3.2022 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0254 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7028 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): 2.29E-008 Pa (1.72E-010 mm Hg) Log Koa (Koawin est ): 13.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 131 Octanol/air (Koa) model: 10.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.1148 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.125 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.336E+004 Log Koc: 4.369 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 = 0.843 (BCF = 6.972) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 5.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.007E+010 hours (8.364E+008 days) Half-Life from Model Lake : 2.19E+011 hours (9.124E+009 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.00345 2.25 1000 Water 23.4 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.85e+003 hr
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