ChemSpider 2D Image | N-Methyl-2,4-dinitro-N-phenyl-6-(trifluoromethyl)aniline | C14H10F3N3O4

N-Methyl-2,4-dinitro-N-phenyl-6-(trifluoromethyl)aniline

  • Molecular FormulaC14H10F3N3O4
  • Average mass341.242 Da
  • Monoisotopic mass341.062347 Da
  • ChemSpider ID101437

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

264-102-9 [EINECS]
63333-32-4 [RN]
Benzenamine, N-methyl-2,4-dinitro-N-phenyl-6-(trifluoromethyl)- [ACD/Index Name]
N-Methyl-2,4-dinitro-N-phenyl-6-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
N-Methyl-2,4-dinitro-N-phenyl-6-(trifluoromethyl)aniline [ACD/IUPAC Name]
N-Méthyl-2,4-dinitro-N-phényl-6-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
N-Methyl-2,4-dinitro-N-phenyl-6-(trifluoromethyl)benzenamine
[63333-32-4] [RN]
MFCD10000643
N-methyl-N-phenyl-2,4-dinitro-6-trifluoromethylaniline

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 417.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.0±3.0 kJ/mol
    Flash Point: 206.0±28.7 °C
    Index of Refraction: 1.594
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2068.40
    ACD/KOC (pH 5.5): 8221.05
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2068.40
    ACD/KOC (pH 7.4): 8221.05
    Polar Surface Area: 95 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 231.2±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-007  (Modified Grain method)
    Subcooled liquid VP: 5.22E-006 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):  0.3649
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026409 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitrobenzenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.670E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -5.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6226
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3601  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5811  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6530
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1963
 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):  0.000696 Pa (5.22E-006 mm Hg)
  Log Koa (Koawin est  ): 10.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00431 
       Octanol/air (Koa) model:  0.00964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.135 
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.435 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8233 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.367E+004
      Log Koc:  4.374 

 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 = 3.161 (BCF = 1450)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+004  hours   (707.5 days)
    Half-Life from Model Lake : 1.854E+005  hours   (7725 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0125          1.74         1000       
   Water     4.21            4.32e+003    1000       
   Soil      74.9            8.64e+003    1000       
   Sediment  20.9            3.89e+004    0          
     Persistence Time: 5.95e+003 hr

    Click to predict properties on the Chemicalize site


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