ChemSpider 2D Image | N-Isopropyl-4-nitro-2-(trifluoromethyl)aniline | C10H11F3N2O2

N-Isopropyl-4-nitro-2-(trifluoromethyl)aniline

  • Molecular FormulaC10H11F3N2O2
  • Average mass248.202 Da
  • Monoisotopic mass248.077255 Da
  • ChemSpider ID15319540

More details:

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

70339-08-1 [RN]
Benzenamine, N-(1-methylethyl)-4-nitro-2-(trifluoromethyl)- [ACD/Index Name]
N-(1-Methylethyl)-4-nitro-2-(trifluoromethyl)benzenamine
N-Isopropyl-4-nitro-2-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
N-Isopropyl-4-nitro-2-(trifluoromethyl)aniline [ACD/IUPAC Name]
N-Isopropyl-4-nitro-2-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
[70339-08-1] [RN]
4-NITRO-N-(PROPAN-2-YL)-2-(TRIFLUOROMETHYL)ANILINE
MFCD12832984

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 299.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.0±3.0 kJ/mol
    Flash Point: 135.1±27.3 °C
    Index of Refraction: 1.515
    Molar Refractivity: 56.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 192.45
    ACD/KOC (pH 5.5): 1502.15
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 192.45
    ACD/KOC (pH 7.4): 1502.16
    Polar Surface Area: 58 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 34.8±3.0 dyne/cm
    Molar Volume: 187.6±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
    Subcooled liquid VP: 0.00394 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):  11.52
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.204E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -4.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4298
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8332  (months      )
   Biowin4 (Primary Survey Model) :   2.9985  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3446
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2671
 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):  0.525 Pa (0.00394 mm Hg)
  Log Koa (Koawin est  ): 8.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-006 
       Octanol/air (Koa) model:  0.000184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000206 
       Mackay model           :  0.000457 
       Octanol/air (Koa) model:  0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4482 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000331 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1557
      Log Koc:  3.192 

 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 = 2.296 (BCF = 197.5)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3647  hours   (152 days)
    Half-Life from Model Lake : 3.992E+004  hours   (1663 days)

 Removal In Wastewater Treatment:
    Total removal:              25.32  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.25            13.2         1000       
   Water     12.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  2.88            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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