ChemSpider 2D Image | MFCD00027523 | C20H18N2O

MFCD00027523

  • Molecular FormulaC20H18N2O
  • Average mass302.370 Da
  • Monoisotopic mass302.141907 Da
  • ChemSpider ID689139

  • Double-bond stereo - Double-bond stereo

More details:

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

1,4-Benzenediamine, N1-[(1E)-(4-methoxyphenyl)methylene]-N4-phenyl- [ACD/Index Name]
32600-53-6 [RN]
4-[(E)-(4-Methoxybenzyliden)amino]-N-phenylanilin [German] [ACD/IUPAC Name]
4-[(E)-(4-Methoxybenzylidene)amino]-N-phenylaniline [ACD/IUPAC Name]
4-[(E)-(4-Méthoxybenzylidène)amino]-N-phénylaniline [French] [ACD/IUPAC Name]
MFCD00027523
N-[(E)-(4-Methoxyphenyl)methylene]-N'-phenylbenzene-1,4-diamine
N1-[(E)-(4-methoxyphenyl)methylidene]-N4-phenyl-1,4-benzenediamine
(4-anilinophenyl)(4-methoxybenzylidene)amine
(E)-N1-(4-methoxybenzylidene)-N4-phenylbenzene-1,4-diamine
More...

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

AN-329/40795008 [DBID]
ZINC00286732 [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: 487.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 248.9±24.6 °C
    Index of Refraction: 1.579
    Molar Refractivity: 94.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 610.41
    ACD/KOC (pH 5.5): 2990.19
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 983.53
    ACD/KOC (pH 7.4): 4818.00
    Polar Surface Area: 34 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 39.8±7.0 dyne/cm
    Molar Volume: 284.0±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-006 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):  1.457
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.026E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6298
   Biowin2 (Non-Linear Model)     :   0.7017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0524
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3326
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 11.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7696 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.691E+005
      Log Koc:  5.228 

 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 = 2.827 (BCF = 671.5)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.931E+005  hours   (3.721E+004 days)
    Half-Life from Model Lake : 9.743E+006  hours   (4.059E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0098          1.27         1000       
   Water     10.8            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  9.7             8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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