ChemSpider 2D Image | N-(2-Furylmethyl)-2-nitro-4-(trifluoromethyl)aniline | C12H9F3N2O3

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

  • Molecular FormulaC12H9F3N2O3
  • Average mass286.207 Da
  • Monoisotopic mass286.056519 Da
  • ChemSpider ID3295625

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

2-Furanmethanamine, N-[2-nitro-4-(trifluoromethyl)phenyl]- [ACD/Index Name]
381196-30-1 [RN]
N-(2-Furylmethyl)-2-nitro-4-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-2-nitro-4-(trifluoromethyl)aniline [ACD/IUPAC Name]
N-(2-Furylméthyl)-2-nitro-4-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
N-[(furan-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
(2-furylmethyl)[2-nitro-4-(trifluoromethyl)phenyl]amine
2-furanmethanamine, N-[2-nitro-4-(trifluoromethyl)phenyl]
c12h9f3n2o3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04158473 [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: 346.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 163.6±27.9 °C
    Index of Refraction: 1.563
    Molar Refractivity: 64.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 370.04
    ACD/KOC (pH 5.5): 2398.59
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 370.04
    ACD/KOC (pH 7.4): 2398.59
    Polar Surface Area: 71 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 197.7±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000195 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):  9.093
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3797 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]:  8.987E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -4.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4479
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7492  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4389
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2357
 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):  0.026 Pa (0.000195 mm Hg)
  Log Koa (Koawin est  ): 8.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.000136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00415 
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  0.0108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.3942 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00665 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.191E+004
      Log Koc:  4.076 

 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 = 2.195 (BCF = 156.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3917  hours   (163.2 days)
    Half-Life from Model Lake : 4.287E+004  hours   (1786 days)

 Removal In Wastewater Treatment:
    Total removal:              20.43  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.17  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       0.0241          2.33         1000       
   Water     6.87            4.32e+003    1000       
   Soil      91.6            8.64e+003    1000       
   Sediment  1.54            3.89e+004    0          
     Persistence Time: 4.39e+003 hr

    Click to predict properties on the Chemicalize site


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