2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)-1,3-benzenediamine
CCCN(CCC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]
InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3
RSVPPPHXAASNOL-UHFFFAOYSA-N
CSID:31719, http://www.chemspider.com/Chemical-Structure.31719.html (accessed 18:57, Mar 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.74 (Adapted Stein & Brown method) Melting Pt (deg C): 177.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-007 (Modified Grain method) MP (exp database): 124 deg C BP (exp database): 240 dec @ 760 mm Hg deg C VP (exp database): 2.48E-08 mm Hg at 25 deg C Subcooled liquid VP: 2.36E-007 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): 0.3719 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.013 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10815 mg/L Wat Sol (Exper. database match) = 0.01 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitro Aromatic Amine Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-006 atm-m3/mole Group Method: Incomplete Exper Database: 8.79E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.652E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -4.444 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9887 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1832 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4548 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6889 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0953 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): 3.15E-005 Pa (2.36E-007 mm Hg) Log Koa (Koawin est ): 9.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0953 Octanol/air (Koa) model: 0.000594 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.775 Mackay model : 0.884 Octanol/air (Koa) model: 0.0454 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0063 E-12 cm3/molecule-sec Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.347 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.634E+004 Log Koc: 4.213 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 = 3.105 (BCF = 1273) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 8.79E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1249 hours (52.02 days) Half-Life from Model Lake : 1.378E+004 hours (574.1 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.04 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 0.0716 10.7 1000 Water 4.43 4.32e+003 1000 Soil 76.7 8.64e+003 1000 Sediment 18.8 3.89e+004 0 Persistence Time: 5.76e+003 hr
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