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3,6-Dimethyl-2,4-dinitroaniline
Cc1cc(c(c(c1N)[N+](=O)[O-])C)[N+](=O)[O-]
InChI=1S/C8H9N3O4/c1-4-3-6(10(12)13)5(2)8(7(4)9)11(14)15/h3H,9H2,1-2H3
VOLQVUSPNNDAIX-UHFFFAOYSA-N
CSID:208520, http://www.chemspider.com/Chemical-Structure.208520.html (accessed 04:16, Apr 24, 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) = 0.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.83 (Adapted Stein & Brown method) Melting Pt (deg C): 223.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-013 (Modified Grain method) Subcooled liquid VP: 3.73E-011 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): 2.639e+004 log Kow used: 0.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 352.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.98E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.973E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.18 (KowWin est) Log Kaw used: -18.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2171 Biowin2 (Non-Linear Model) : 0.0368 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2760 (weeks-months) Biowin4 (Primary Survey Model) : 3.1878 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1825 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9325 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): 4.97E-009 Pa (3.73E-011 mm Hg) Log Koa (Koawin est ): 18.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 603 Octanol/air (Koa) model: 9.1E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4630 E-12 cm3/molecule-sec Half-Life = 23.103 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 726.6 Log Koc: 2.861 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 = 0.500 (BCF = 3.162) log Kow used: 0.18 (estimated) Volatilization from Water: Henry LC: 9.98E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.546E+016 hours (3.561E+015 days) Half-Life from Model Lake : 9.323E+017 hours (3.884E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.84e-009 554 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 986 hr
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