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2,6-Dinitro-4-(trifluoromethyl)aniline
c1c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])C(F)(F)F
InChI=1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2
VACNDKUQVLNNLD-UHFFFAOYSA-N
CSID:9548, http://www.chemspider.com/Chemical-Structure.9548.html (accessed 22:05, Jul 22, 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) = 2.25 Log Kow (Exper. database match) = 2.29 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.78 (Adapted Stein & Brown method) Melting Pt (deg C): 126.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-005 (Modified Grain method) Subcooled liquid VP: 0.000185 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): 258.3 log Kow used: 2.29 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.42 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitro Aromatic Amine Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.303E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (exp database) Log Kaw used: -4.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7363 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6571 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8859 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4992 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0607 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): 0.0247 Pa (0.000185 mm Hg) Log Koa (Koawin est ): 6.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000122 Octanol/air (Koa) model: 7.71E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00437 Mackay model : 0.00964 Octanol/air (Koa) model: 6.17E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0037 E-12 cm3/molecule-sec Half-Life = 2898.017 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 442.9 Log Koc: 2.646 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 = 1.063 (BCF = 11.57) log Kow used: 2.29 (expkow database) Volatilization from Water: Henry LC: 1.52E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 612 hours (25.5 days) Half-Life from Model Lake : 6809 hours (283.7 days) Removal In Wastewater Treatment: Total removal: 2.70 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.36 6.96e+004 1000 Water 20.6 4.32e+003 1000 Soil 77.9 8.64e+003 1000 Sediment 0.127 3.89e+004 0 Persistence Time: 2.28e+003 hr
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