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ChemSpider 2D Image | p-methoxybenzylidene p-cyanoaniline | C15H12N2O

p-methoxybenzylidene p-cyanoaniline

  • Molecular FormulaC15H12N2O
  • Average mass236.269 Da
  • Monoisotopic mass236.094955 Da
  • ChemSpider ID102647

  • Double-bond stereo - Double-bond stereo

More details:

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

13036-19-6 [RN]
4-((4-Methoxybenzylidene)amino)benzonitrile
4-[(E)-(4-Methoxybenzyliden)amino]benzonitril [German] [ACD/IUPAC Name]
4-[(E)-(4-Methoxybenzylidene)amino]benzonitrile [ACD/IUPAC Name]
4-[(E)-(4-Méthoxybenzylidène)amino]benzonitrile [French] [ACD/IUPAC Name]
4-[[(4-Methoxyphenyl)methylene]amino]benzonitrile
4-{[(E)-(4-Methoxyphenyl)methylene]amino}benzonitrile
Benzonitrile, 4-(((4-methoxyphenyl)methylene)amino)-
Benzonitrile, 4-[[(1E)-(4-methoxyphenyl)methylene]amino]- [ACD/Index Name]
Benzonitrile, 4-[[(4-methoxyphenyl)methylene]amino]- [ACD/Index Name]
More...

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

ZINC00498074 [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: 419.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.5±24.6 °C
Index of Refraction: 1.562
Molar Refractivity: 72.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 115.22
ACD/KOC (pH 5.5): 1040.27
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.30
ACD/KOC (pH 7.4): 1041.05
Polar Surface Area: 45 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 224.2±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-006  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  58.63
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.922E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -5.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0740
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3325
   Biowin6 (MITI Non-Linear Model):   0.1831
 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):  0.00604 Pa (4.53E-005 mm Hg)
  Log Koa (Koawin est  ): 8.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000497 
       Octanol/air (Koa) model:  7.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0176 
       Mackay model           :  0.0382 
       Octanol/air (Koa) model:  0.00574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9270 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8794
      Log Koc:  3.944 

 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 = 1.479 (BCF = 30.1)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.599E+004  hours   (666.1 days)
    Half-Life from Model Lake : 1.745E+005  hours   (7272 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.202           8.88         1000       
   Water     17.3            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.272           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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