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N-(2-Chlorobenzyl)-4-[(2-chlorophenoxy)methyl]benzamide
c1ccc(c(c1)CNC(=O)c2ccc(cc2)COc3ccccc3Cl)Cl
InChI=1S/C21H17Cl2NO2/c22-18-6-2-1-5-17(18)13-24-21(25)16-11-9-15(10-12-16)14-26-20-8-4-3-7-19(20)23/h1-12H,13-14H2,(H,24,25)
WKSOLZCGTGFAJT-UHFFFAOYSA-N
CSID:1102132, http://www.chemspider.com/Chemical-Structure.1102132.html (accessed 07:32, Apr 29, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.29 (Adapted Stein & Brown method) Melting Pt (deg C): 229.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-011 (Modified Grain method) Subcooled liquid VP: 3.47E-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): 0.02856 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011361 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.969E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -10.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5409 Biowin2 (Non-Linear Model) : 0.1725 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8200 (months ) Biowin4 (Primary Survey Model) : 3.2423 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1156 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5182 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): 4.63E-007 Pa (3.47E-009 mm Hg) Log Koa (Koawin est ): 16.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48 Octanol/air (Koa) model: 5.7E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.3932 E-12 cm3/molecule-sec Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.356E+005 Log Koc: 5.372 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 = 3.912 (BCF = 8164) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 1.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.117E+009 hours (4.655E+007 days) Half-Life from Model Lake : 1.219E+010 hours (5.078E+008 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.00103 9.37 1000 Water 2.43 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 47.2 1.3e+004 0 Persistence Time: 5.19e+003 hr
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