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N-(2-Chloro-6-fluorobenzyl)-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
CCN(Cc1c(cccc1Cl)F)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3
PWNAWOCHVWERAR-UHFFFAOYSA-N
CSID:56023, http://www.chemspider.com/Chemical-Structure.56023.html (accessed 22:11, Apr 28, 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) = 6.09 Log Kow (Exper. database match) = 5.45 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.53 (Adapted Stein & Brown method) Melting Pt (deg C): 188.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-007 (Modified Grain method) MP (exp database): 102 deg C VP (exp database): 2.40E-07 mm Hg at 25 deg C Subcooled liquid VP: 1.39E-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): 0.04972 log Kow used: 5.45 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.07 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018307 mg/L Wat Sol (Exper. database match) = 0.07 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.32E-006 atm-m3/mole Group Method: Incomplete Exper Database: 1.90E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.116E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (exp database) Log Kaw used: -4.110 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.7814 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5467 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3082 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8916 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6072 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): 0.000185 Pa (1.39E-006 mm Hg) Log Koa (Koawin est ): 9.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0162 Octanol/air (Koa) model: 0.000891 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.369 Mackay model : 0.564 Octanol/air (Koa) model: 0.0666 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.6366 E-12 cm3/molecule-sec Half-Life = 0.545 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.536 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.697E+005 Log Koc: 5.230 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 = 3.496 (BCF = 3137) log Kow used: 5.45 (expkow database) Volatilization from Water: Henry LC: 1.9E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 634.9 hours (26.45 days) Half-Life from Model Lake : 7099 hours (295.8 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.87 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0661 13.1 1000 Water 2.82 4.32e+003 1000 Soil 61.8 8.64e+003 1000 Sediment 35.3 3.89e+004 0 Persistence Time: 7.28e+003 hr
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