ChemSpider 2D Image | 1-(4-Fluorophenyl)-N-phenylmethanimine | C13H10FN

1-(4-Fluorophenyl)-N-phenylmethanimine

  • Molecular FormulaC13H10FN
  • Average mass199.224 Da
  • Monoisotopic mass199.079727 Da
  • ChemSpider ID801871

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(4-Fluorophenyl)-N-phenylmethanimine [ACD/IUPAC Name]
(E)-1-(4-Fluorophényl)-N-phénylméthanimine [French] [ACD/IUPAC Name]
(E)-1-(4-Fluorphenyl)-N-phenylmethanimin [German] [ACD/IUPAC Name]
1-(4-Fluorophenyl)-N-phenylmethanimine [ACD/IUPAC Name]
5676-81-3 [RN]
Benzenamine, N-[(1E)-(4-fluorophenyl)methylene]- [ACD/Index Name]
N-[(E)-(4-Fluorophenyl)methylene]aniline
(1E)-2-(4-fluorophenyl)-1-phenyl-1-azaethene
(4-fluorobenzylidene)phenylamine
(E)-N-(4-Fluorobenzylidene)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00505468 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 296.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±3.0 kJ/mol
    Flash Point: 132.9±22.6 °C
    Index of Refraction: 1.539
    Molar Refractivity: 60.3±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.11
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 170.75
    ACD/KOC (pH 5.5): 1377.41
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.41
    ACD/KOC (pH 7.4): 1382.67
    Polar Surface Area: 12 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 34.6±7.0 dyne/cm
    Molar Volume: 192.4±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0026  (Modified Grain method)
    Subcooled liquid VP: 0.0036 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):  54.93
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.241E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -2.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0292
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2010
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2285
 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):  0.48 Pa (0.0036 mm Hg)
  Log Koa (Koawin est  ): 5.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-006 
       Octanol/air (Koa) model:  1.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000226 
       Mackay model           :  0.0005 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0181 E-12 cm3/molecule-sec
      Half-Life =     1.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.373E+004
      Log Koc:  4.528 

 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 = 1.919 (BCF = 83.06)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000115 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.626  hours
    Half-Life from Model Lake :      212.5  hours   (8.853 days)

 Removal In Wastewater Treatment:
    Total removal:              15.63  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.49  percent
    Total to Air:                4.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.62            36.6         1000       
   Water     14              900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.802           8.1e+003     0          
     Persistence Time: 961 hr

    Click to predict properties on the Chemicalize site


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