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2-(2,4-Dichlorophenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
Cc1ccc(cc1NC(=O)COc2ccc(cc2Cl)Cl)[N+](=O)[O-]
InChI=1S/C15H12Cl2N2O4/c1-9-2-4-11(19(21)22)7-13(9)18-15(20)8-23-14-5-3-10(16)6-12(14)17/h2-7H,8H2,1H3,(H,18,20)
FERDWQGIVCMSEX-UHFFFAOYSA-N
CSID:260704, http://www.chemspider.com/Chemical-Structure.260704.html (accessed 22:47, Jun 15, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.82 (Adapted Stein & Brown method) Melting Pt (deg C): 215.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-010 (Modified Grain method) Subcooled liquid VP: 1.84E-008 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): 0.2574 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56181 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.105E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -10.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3053 Biowin2 (Non-Linear Model) : 0.0449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6443 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1103 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0577 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4907 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): 2.45E-006 Pa (1.84E-008 mm Hg) Log Koa (Koawin est ): 15.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22 Octanol/air (Koa) model: 579 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.5722 E-12 cm3/molecule-sec Half-Life = 1.413 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.950 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3440 Log Koc: 3.537 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 = 2.871 (BCF = 742.4) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 4.52E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.441E+009 hours (1.017E+008 days) Half-Life from Model Lake : 2.663E+010 hours (1.11E+009 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 4.87e-005 33.9 1000 Water 3.42 4.32e+003 1000 Soil 89.3 8.64e+003 1000 Sediment 7.28 3.89e+004 0 Persistence Time: 8.77e+003 hr
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