ChemSpider 2D Image | 4-Fluoro-N-[(E)-(3-nitrophenyl)methylene]aniline | C13H9FN2O2

4-Fluoro-N-[(E)-(3-nitrophenyl)methylene]aniline

  • Molecular FormulaC13H9FN2O2
  • Average mass244.221 Da
  • Monoisotopic mass244.064804 Da
  • ChemSpider ID836083

  • Double-bond stereo - Double-bond stereo

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

(E)-N-(4-Fluorophenyl)-1-(3-nitrophenyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Fluorophényl)-1-(3-nitrophényl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-(4-Fluorphenyl)-1-(3-nitrophenyl)methanimin [German] [ACD/IUPAC Name]
4-Fluoro-N-[(E)-(3-nitrophenyl)methylene]aniline
Benzenamine, 4-fluoro-N-[(1E)-(3-nitrophenyl)methylene]- [ACD/Index Name]
(1E)-1-(4-fluorophenyl)-2-(3-nitrophenyl)-1-azaethene
(1E)-N-(4-FLUOROPHENYL)-1-(3-NITROPHENYL)METHANIMINE
(4-fluorophenyl)(3-nitrobenzylidene)amine
(4-Fluoro-phenyl)-(3-nitro-benzylidene)-amine
(4-fluorophenyl)[(1E)-(3-nitrophenyl)methylene]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00575855 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 387.0±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 187.9±23.7 °C
    Index of Refraction: 1.581
    Molar Refractivity: 65.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 148.33
    ACD/KOC (pH 5.5): 1246.33
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 148.50
    ACD/KOC (pH 7.4): 1247.74
    Polar Surface Area: 58 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 197.9±7.0 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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000118 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):  18.47
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.679E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -4.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4838
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0829  (months      )
   Biowin4 (Primary Survey Model) :   3.4005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1287
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1083
 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):  0.0157 Pa (0.000118 mm Hg)
  Log Koa (Koawin est  ): 7.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  2.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00684 
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.00176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0235 E-12 cm3/molecule-sec
      Half-Life =     2.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.89E+004
      Log Koc:  4.590 

 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 = 1.779 (BCF = 60.12)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2021  hours   (84.23 days)
    Half-Life from Model Lake : 2.218E+004  hours   (924.3 days)

 Removal In Wastewater Treatment:
    Total removal:               8.08  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.627           51.1         1000       
   Water     13.8            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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