ChemSpider 2D Image | N,N-Dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-benzenediamine | C15H14F3N3O2

N,N-Dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-benzenediamine

  • Molecular FormulaC15H14F3N3O2
  • Average mass325.286 Da
  • Monoisotopic mass325.103821 Da
  • ChemSpider ID2201611

More details:

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

1,3-Benzenediamine, N1,N1-dimethyl-N3-[2-nitro-4-(trifluoromethyl)phenyl]- [ACD/Index Name]
N,N-Dimethyl-N'-[2-nitro-4-(trifluormethyl)phenyl]-1,3-benzoldiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]-1,3-benzenediamine [ACD/IUPAC Name]
N,N-Diméthyl-N'-[2-nitro-4-(trifluorométhyl)phényl]-1,3-benzènediamine [French] [ACD/IUPAC Name]
dimethyl(3-{[2-nitro-4-(trifluoromethyl)phenyl]amino}phenyl)amine

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

ZINC04371985 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 394.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.3±27.9 °C
Index of Refraction: 1.598
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2038.71
ACD/KOC (pH 5.5): 7622.80
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2556.16
ACD/KOC (pH 7.4): 9557.55
Polar Surface Area: 61 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 238.8±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) =  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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