ChemSpider 2D Image | 4-fluoro-N-(4-methoxybenzylidene)aniline | C14H12FNO

4-fluoro-N-(4-methoxybenzylidene)aniline

  • Molecular FormulaC14H12FNO
  • Average mass229.250 Da
  • Monoisotopic mass229.090286 Da
  • ChemSpider ID617555

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Fluorophenyl)-1-(4-methoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Fluorophényl)-1-(4-méthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
(E)-N-(4-Fluorphenyl)-1-(4-methoxyphenyl)methanimin [German] [ACD/IUPAC Name]
3381-48-4 [RN]
4-fluoro-N-(4-methoxybenzylidene)aniline
4-fluoro-n-[(e)-(4-methoxyphenyl)methylene]aniline
Benzenamine, 4-fluoro-N-[(1E)-(4-methoxyphenyl)methylene]- [ACD/Index Name]
MFCD00028099 [MDL number]
(1E)-N-(4-FLUOROPHENYL)-1-(4-METHOXYPHENYL)METHANIMINE
(4-fluorophenyl)(4-methoxybenzylidene)amine
More...

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

645109_ALDRICH [DBID]
ZINC00096460 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 349.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 165.3±23.7 °C
Index of Refraction: 1.529
Molar Refractivity: 66.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 350.92
ACD/KOC (pH 5.5): 2298.20
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 356.79
ACD/KOC (pH 7.4): 2336.67
Polar Surface Area: 22 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 33.9±7.0 dyne/cm
Molar Volume: 214.2±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000269  (Modified Grain method)
    Subcooled liquid VP: 0.000751 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):  32.59
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.490E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -3.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0397
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2275  (months      )
   Biowin4 (Primary Survey Model) :   3.6076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2991
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2042
 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):  0.1 Pa (0.000751 mm Hg)
  Log Koa (Koawin est  ): 7.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  2.67E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  0.000214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3263 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.401E+004
      Log Koc:  4.380 

 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 = 1.982 (BCF = 95.87)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      132.1  hours   (5.504 days)
    Half-Life from Model Lake :       1568  hours   (65.34 days)

 Removal In Wastewater Treatment:
    Total removal:              12.90  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.38  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.234           8.19         1000       
   Water     14.1            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  1.16            1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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