ChemSpider 2D Image | 3-Fluoro-4-methyl-N-[(E)-(4-nitrophenyl)methylene]aniline | C14H11FN2O2

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

  • Molecular FormulaC14H11FN2O2
  • Average mass258.248 Da
  • Monoisotopic mass258.080444 Da
  • ChemSpider ID604239

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(3-Fluor-4-methylphenyl)-1-(4-nitrophenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(3-Fluoro-4-methylphenyl)-1-(4-nitrophenyl)methanimine [ACD/IUPAC Name]
(E)-N-(3-Fluoro-4-méthylphényl)-1-(4-nitrophényl)méthanimine [French] [ACD/IUPAC Name]
3-Fluoro-4-methyl-N-[(E)-(4-nitrophenyl)methylene]aniline
Benzenamine, 3-fluoro-4-methyl-N-[(1E)-(4-nitrophenyl)methylene]- [ACD/Index Name]
(1E)-1-(3-fluoro-4-methylphenyl)-2-(4-nitrophenyl)-1-azaethene
(1E)-N-(3-FLUORO-4-METHYLPHENYL)-1-(4-NITROPHENYL)METHANIMINE
(3-fluoro-4-methylphenyl)(4-nitrobenzylidene)amine
(3-Fluoro-4-methyl-phenyl)-(4-nitro-benzylidene)-amine
(3-fluoro-4-methylphenyl)[(1E)-(4-nitrophenyl)methylene]amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11378298 [DBID]
ZINC00065487 [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: 421.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 208.5±28.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 70.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.69
    ACD/KOC (pH 5.5): 1447.20
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.70
    ACD/KOC (pH 7.4): 1447.30
    Polar Surface Area: 58 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 42.2±7.0 dyne/cm
    Molar Volume: 213.1±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-006  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  5.262
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.004E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -4.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4358
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9771  (months      )
   Biowin4 (Primary Survey Model) :   3.3117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1371
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3847
 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):  0.00833 Pa (6.25E-005 mm Hg)
  Log Koa (Koawin est  ): 8.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00036 
       Octanol/air (Koa) model:  7.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  0.00562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5389 E-12 cm3/molecule-sec
      Half-Life =     2.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.432E+004
      Log Koc:  4.808 

 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 = 2.200 (BCF = 158.6)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1883  hours   (78.47 days)
    Half-Life from Model Lake : 2.068E+004  hours   (861.7 days)

 Removal In Wastewater Treatment:
    Total removal:              20.79  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.626           56.6         1000       
   Water     12.4            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  2.11            1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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