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N,N-Dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-benzenediamine
CN(C)c1cccc(c1)Nc2ccc(cc2[N+](=O)[O-])C(F)(F)F
InChI=1S/C15H14F3N3O2/c1-20(2)12-5-3-4-11(9-12)19-13-7-6-10(15(16,17)18)8-14(13)21(22)23/h3-9,19H,1-2H3
UXGUOOHYTMBWSW-UHFFFAOYSA-N
CSID:2201611, http://www.chemspider.com/Chemical-Structure.2201611.html (accessed 17:06, May 16, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.92 (Adapted Stein & Brown method) Melting Pt (deg C): 151.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.47E-007 (Modified Grain method) Subcooled liquid VP: 1.82E-005 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): 0.6571 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35162 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.168E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -6.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6718 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4080 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5993 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5752 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5578 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): 0.00243 Pa (1.82E-005 mm Hg) Log Koa (Koawin est ): 11.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00124 Octanol/air (Koa) model: 0.0325 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0427 Mackay model : 0.09 Octanol/air (Koa) model: 0.722 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0664 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.419E+004 Log Koc: 4.645 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 = 3.017 (BCF = 1040) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 1.25E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.448E+004 hours (3520 days) Half-Life from Model Lake : 9.217E+005 hours (3.841E+004 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.00715 1.27 1000 Water 4.3 4.32e+003 1000 Soil 81.5 8.64e+003 1000 Sediment 14.2 3.89e+004 0 Persistence Time: 6.23e+003 hr
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