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N-(4-Chlorophenyl)-N'-(2-phenylethyl)ethanediamide
c1ccc(cc1)CCNC(=O)C(=O)Nc2ccc(cc2)Cl
InChI=1S/C16H15ClN2O2/c17-13-6-8-14(9-7-13)19-16(21)15(20)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,20)(H,19,21)
PWYMKFBXEVBFNK-UHFFFAOYSA-N
CSID:1551302, http://www.chemspider.com/Chemical-Structure.1551302.html (accessed 18:01, May 16, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.23 (Adapted Stein & Brown method) Melting Pt (deg C): 225.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-011 (Modified Grain method) Subcooled liquid VP: 5.26E-009 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): 25.45 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 282.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.792E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -10.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.324 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0240 Biowin2 (Non-Linear Model) : 0.9885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1622 (months ) Biowin4 (Primary Survey Model) : 3.5928 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1385 Biowin6 (MITI Non-Linear Model): 0.0364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4384 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): 7.01E-007 Pa (5.26E-009 mm Hg) Log Koa (Koawin est ): 13.324 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.28 Octanol/air (Koa) model: 5.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.6589 E-12 cm3/molecule-sec Half-Life = 0.373 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.479 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 522.4 Log Koc: 2.718 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 = 1.705 (BCF = 50.69) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.658E+008 hours (2.774E+007 days) Half-Life from Model Lake : 7.264E+009 hours (3.027E+008 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.00191 8.96 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.342 1.3e+004 0 Persistence Time: 2.71e+003 hr
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