ChemSpider 2D Image | N-[(E)-(3,4-dimethoxyphenyl)methylidene]-3-fluoro-4-methylaniline | C16H16FNO2

N-[(E)-(3,4-dimethoxyphenyl)methylidene]-3-fluoro-4-methylaniline

  • Molecular FormulaC16H16FNO2
  • Average mass273.302 Da
  • Monoisotopic mass273.116516 Da
  • ChemSpider ID604246

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(3,4-Dimethoxyphenyl)-N-(3-fluor-4-methylphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(3,4-Dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)methanimine [ACD/IUPAC Name]
(E)-1-(3,4-Diméthoxyphényl)-N-(3-fluoro-4-méthylphényl)méthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-(3,4-dimethoxyphenyl)methylene]-3-fluoro-4-methyl- [ACD/Index Name]
N-[(E)-(3,4-dimethoxyphenyl)methylidene]-3-fluoro-4-methylaniline
(3,4-dimethoxybenzylidene)(3-fluoro-4-methylphenyl)amine
(3,4-Dimethoxy-benzylidene)-(3-fluoro-4-methyl-phenyl)-amine
(E)-N-(3,4-dimethoxybenzylidene)-3-fluoro-4-methylaniline
[(1E)-(3,4-dimethoxyphenyl)methylene](3-fluoro-4-methylphenyl)amine
303759-50-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/10549054 [DBID]
BIM-0016874.P001 [DBID]
CBMicro_016913 [DBID]
ZINC00065515 [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: 406.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.3±3.0 kJ/mol
    Flash Point: 199.8±28.7 °C
    Index of Refraction: 1.520
    Molar Refractivity: 76.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 199.59
    ACD/KOC (pH 5.5): 1535.11
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 202.66
    ACD/KOC (pH 7.4): 1558.72
    Polar Surface Area: 31 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 32.2±7.0 dyne/cm
    Molar Volume: 251.2±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-005  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  14.91
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.497E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -4.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1259
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9972  (months      )
   Biowin4 (Primary Survey Model) :   3.5526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3887
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1217
 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):  0.0132 Pa (9.89E-005 mm Hg)
  Log Koa (Koawin est  ): 8.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  5.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00815 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.00419 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7506 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.885E+004
      Log Koc:  4.460 

 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 = 2.067 (BCF = 116.8)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2182  hours   (90.9 days)
    Half-Life from Model Lake : 2.394E+004  hours   (997.5 days)

 Removal In Wastewater Treatment:
    Total removal:              15.27  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.135           5.16         1000       
   Water     14              1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  1.51            1.3e+004     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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