Try beta.chemspider
N-Propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]-1H-imidazole-1-carboxamide
CCCN(CCOc1c(cc(cc1Cl)Cl)Cl)C(=O)n2ccnc2
InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3
TVLSRXXIMLFWEO-UHFFFAOYSA-N
CSID:66316, http://www.chemspider.com/Chemical-Structure.66316.html (accessed 04:08, Apr 27, 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) = 4.13 Log Kow (Exper. database match) = 4.10 Exper. Ref: Baker,EA et al. (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.00 (Adapted Stein & Brown method) Melting Pt (deg C): 213.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-008 (Modified Grain method) MP (exp database): 48 deg C BP (exp database): 209 @ 0.2 mm Hg deg C VP (exp database): 1.13E-06 mm Hg at 25 deg C Subcooled liquid VP: 1.91E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.344 log Kow used: 4.10 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 34 mg/L (25 deg C) Exper. Ref: WAUCHOPE,RD ET AL (1991A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9781 mg/L Wat Sol (Exper. database match) = 34.00 Exper. Ref: WAUCHOPE,RD ET AL (1991A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-012 atm-m3/mole Group Method: Incomplete Exper Database: 1.64E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.900E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (exp database) Log Kaw used: -6.174 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1529 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6889 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8854 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0445 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6455 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): 0.000255 Pa (1.91E-006 mm Hg) Log Koa (Koawin est ): 10.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 0.00461 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.298 Mackay model : 0.485 Octanol/air (Koa) model: 0.27 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.0241 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2683 Log Koc: 3.429 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 = 2.457 (BCF = 286.4) log Kow used: 4.10 (expkow database) Volatilization from Water: Henry LC: 1.64E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.929E+004 hours (2887 days) Half-Life from Model Lake : 7.56E+005 hours (3.15E+004 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 0.0185 3.29 1000 Water 5.32 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 2.97 3.89e+004 0 Persistence Time: 5.64e+003 hr
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