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ChemSpider 2D Image | MFCD00278368 | C14H13N

MFCD00278368

  • Molecular FormulaC14H13N
  • Average mass195.260 Da
  • Monoisotopic mass195.104797 Da
  • ChemSpider ID67818

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Methylphenyl)-1-phenylmethanimin [German] [ACD/IUPAC Name]
(E)-N-(4-Methylphenyl)-1-phenylmethanimine [ACD/IUPAC Name]
(E)-N-(4-Méthylphényl)-1-phénylméthanimine [French] [ACD/IUPAC Name]
2272-45-9 [RN]
4-Methyl-N-(phenylmethylene)benzenamine
4-methyl-N-[(1E)-phenylmethylene]aniline
4-Methyl-N-[(E)-phenylmethylene]aniline
4-Methyl-N-[(E)-phenylmethylidene]aniline
Benzenamine, 4-methyl-N-(phenylmethylene)- [ACD/Index Name]
Benzenamine, 4-methyl-N-[(1E)-phenylmethylene]- [ACD/Index Name]
More...

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

Maybridge3_006544 [DBID]
NCIOpen2_001320 [DBID]
NSC95590 [DBID]
ZINC01043831 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1796 (estimated with error: 83) NIST Spectra mainlib_234794, replib_151851
      1882 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 280 C; CAS no: 2272459; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 329.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 145.0±22.9 °C
Index of Refraction: 1.546
Molar Refractivity: 64.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.25
ACD/KOC (pH 5.5): 1680.43
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.16
ACD/KOC (pH 7.4): 1702.04
Polar Surface Area: 12 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 34.9±7.0 dyne/cm
Molar Volume: 204.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000607  (Modified Grain method)
    MP  (exp database):  35 deg C
    BP  (exp database):  318 deg C
    Subcooled liquid VP: 0.000747 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):  29.09
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.361E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -2.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8373
   Biowin2 (Non-Linear Model)     :   0.9316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2369
   Biowin6 (MITI Non-Linear Model):   0.1884
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1433
 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):  0.0996 Pa (0.000747 mm Hg)
  Log Koa (Koawin est  ): 6.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E-005 
       Octanol/air (Koa) model:  3.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00109 
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  2.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2859 E-12 cm3/molecule-sec
      Half-Life =     0.871 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00175 (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 = 2.186 (BCF = 153.6)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.000109 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.932  hours
    Half-Life from Model Lake :      214.6  hours   (8.942 days)

 Removal In Wastewater Treatment:
    Total removal:              23.86  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    19.39  percent
    Total to Air:                4.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            20.9         1000       
   Water     13.4            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  1.75            8.1e+003     0          
     Persistence Time: 999 hr

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