ChemSpider 2D Image | 4-Fluoro-5-methyl-2-nitroaniline | C7H7FN2O2

4-Fluoro-5-methyl-2-nitroaniline

  • Molecular FormulaC7H7FN2O2
  • Average mass170.141 Da
  • Monoisotopic mass170.049149 Da
  • ChemSpider ID11410957

More details:

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

4-Fluor-5-methyl-2-nitroanilin [German] [ACD/IUPAC Name]
4-Fluoro-5-methyl-2-nitroaniline [ACD/IUPAC Name]
4-Fluoro-5-méthyl-2-nitroaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-fluoro-5-methyl-2-nitro- [ACD/Index Name]
[97389-10-1] [RN]
2,2'-Oxybis(N,N-dioctylacetamide) [ACD/IUPAC Name]
2-Amino-5-fluoro-4-methylnitrobenzene
2-fluoro-5-amino-4-nitrotoluene
4-fluoro-5-methyl-2-nitro-phenylamine
5-Amino-2-fluoro-4-nitrotoluene
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 320.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 147.8±26.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 41.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.84
    ACD/KOC (pH 5.5): 284.65
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 18.84
    ACD/KOC (pH 7.4): 284.65
    Polar Surface Area: 72 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 124.0±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
    Subcooled liquid VP: 0.00435 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):  266.6
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  595.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-007  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.489E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -5.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6276
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0368  (months      )
   Biowin4 (Primary Survey Model) :   3.3304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0640
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2184
 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):  0.58 Pa (0.00435 mm Hg)
  Log Koa (Koawin est  ): 7.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-006 
       Octanol/air (Koa) model:  1.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  0.00133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9910 E-12 cm3/molecule-sec
      Half-Life =     0.892 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0003 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.2
      Log Koc:  2.150 

 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 = 1.430 (BCF = 26.91)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3604  hours   (150.2 days)
    Half-Life from Model Lake : 3.942E+004  hours   (1643 days)

 Removal In Wastewater Treatment:
    Total removal:               4.16  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.37            21.4         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.239           1.3e+004     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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