N-[(4-Chlorophenyl)(phenyl)methyl]-N'-(2,6-dimethylphenyl)-1,2-ethanediamine
Cc1cccc(c1NCCNC(c2ccccc2)c3ccc(cc3)Cl)C
InChI=1S/C23H25ClN2/c1-17-7-6-8-18(2)22(17)25-15-16-26-23(19-9-4-3-5-10-19)20-11-13-21(24)14-12-20/h3-14,23,25-26H,15-16H2,1-2H3
BWGTVWZGVIUEGB-UHFFFAOYSA-N
CSID:29823, http://www.chemspider.com/Chemical-Structure.29823.html (accessed 03:32, Apr 19, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.90 (Adapted Stein & Brown method) Melting Pt (deg C): 190.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-009 (Modified Grain method) Subcooled liquid VP: 1.76E-007 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): 0.2648 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16558 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.37E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.929E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -9.521 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5489 Biowin2 (Non-Linear Model) : 0.1158 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9479 (months ) Biowin4 (Primary Survey Model) : 2.9586 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2211 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2522 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): 2.35E-005 Pa (1.76E-007 mm Hg) Log Koa (Koawin est ): 15.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.128 Octanol/air (Koa) model: 1.26E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.822 Mackay model : 0.911 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.0618 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.581E+006 Log Koc: 6.199 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 = 4.067 (BCF = 1.166e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 7.37E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.518E+008 hours (6.323E+006 days) Half-Life from Model Lake : 1.656E+009 hours (6.898E+007 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.000134 1.48 1000 Water 2.01 1.44e+003 1000 Soil 47.6 2.88e+003 1000 Sediment 50.3 1.3e+004 0 Persistence Time: 5.49e+003 hr
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