2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
ZSDSQXJSNMTJDA-UHFFFAOYSA-N
CSID:5368, http://www.chemspider.com/Chemical-Structure.5368.html (accessed 10:23, Apr 20, 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) = 5.31 Log Kow (Exper. database match) = 5.34 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.17 (Adapted Stein & Brown method) Melting Pt (deg C): 139.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-005 (Modified Grain method) MP (exp database): 49 deg C BP (exp database): 139-140 @ 4.2 mm Hg deg C VP (exp database): 4.58E-05 mm Hg at 25 deg C Subcooled liquid VP: 7.91E-005 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): 0.209 log Kow used: 5.34 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.184 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997); pH 5 Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054965 mg/L Wat Sol (Exper. database match) = 0.18 Exper. Ref: TOMLIN,C (1997); pH 5 ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-004 atm-m3/mole Group Method: Incomplete Exper Database: 1.03E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.850E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (exp database) Log Kaw used: -2.376 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7478 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3513 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5848 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4783 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9129 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): 0.0105 Pa (7.91E-005 mm Hg) Log Koa (Koawin est ): 7.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000284 Octanol/air (Koa) model: 1.28E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0102 Mackay model : 0.0222 Octanol/air (Koa) model: 0.00102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0039 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): 0.0162 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9682 Log Koc: 3.986 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 = 3.412 (BCF = 2581) log Kow used: 5.34 (expkow database) Volatilization from Water: Henry LC: 0.000103 atm-m3/mole (Henry experimental database) Half-Life from Model River: 12.28 hours Half-Life from Model Lake : 287.5 hours (11.98 days) Removal In Wastewater Treatment: Total removal: 86.03 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.85 percent Total to Air: 0.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0985 10.7 1000 Water 2.63 4.32e+003 1000 Soil 70.9 8.64e+003 1000 Sediment 26.4 3.89e+004 0 Persistence Time: 5.85e+003 hr
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