3,5-Dichloro-N-(1-chloro-3-methyl-2-oxo-3-pentanyl)-4-methylbenzamide
CCC(C)(C(=O)CCl)NC(=O)c1cc(c(c(c1)Cl)C)Cl
InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)
SOUGWDPPRBKJEX-UHFFFAOYSA-N
CSID:108892, http://www.chemspider.com/Chemical-Structure.108892.html (accessed 05:17, Dec 7, 2023)
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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.10 (Adapted Stein & Brown method) Melting Pt (deg C): 191.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.56E-009 (Modified Grain method) Subcooled liquid VP: 3.67E-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): 1.435 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.146 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.025E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -8.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1988 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5052 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8920 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1936 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9469 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): 4.89E-005 Pa (3.67E-007 mm Hg) Log Koa (Koawin est ): 13.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0613 Octanol/air (Koa) model: 4.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.689 Mackay model : 0.831 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.7410 E-12 cm3/molecule-sec Half-Life = 0.996 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.950 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 928.8 Log Koc: 2.968 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 = 2.650 (BCF = 446.6) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 3.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.295E+007 hours (1.373E+006 days) Half-Life from Model Lake : 3.595E+008 hours (1.498E+007 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 0.000215 23.9 1000 Water 3.73 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 3.93 3.89e+004 0 Persistence Time: 8.41e+003 hr
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