ChemSpider 2D Image | 4-[(E)-(4-Ethoxybenzylidene)amino]benzonitrile | C16H14N2O

4-[(E)-(4-Ethoxybenzylidene)amino]benzonitrile

  • Molecular FormulaC16H14N2O
  • Average mass250.295 Da
  • Monoisotopic mass250.110611 Da
  • ChemSpider ID81800
  • Double-bond stereo - Double-bond stereo


More details:






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

120191-53-9 [RN]
4-[(E)-(4-Ethoxybenzyliden)amino]benzonitril [German] [ACD/IUPAC Name]
4-[(E)-(4-Ethoxybenzylidene)amino]benzonitrile [ACD/IUPAC Name]
4-[(E)-(4-Éthoxybenzylidène)amino]benzonitrile [French] [ACD/IUPAC Name]
4-{[(E)-(4-Ethoxyphenyl)methylene]amino}benzonitrile
Benzonitrile, 4-((E)-((4-ethoxyphenyl)methylene)amino)-
Benzonitrile, 4-[[(1E)-(4-ethoxyphenyl)methylene]amino]- [ACD/Index Name]
NCR DNU1R DO2 &&E Form B [WLN]
4-([(E)-(4-Ethoxyphenyl)methylidene]amino)benzonitrile
4-[(1E)-2-(4-ethoxyphenyl)-1-azavinyl]benzenecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00588062 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 429.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.8±24.6 °C
Index of Refraction: 1.557
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.66
ACD/KOC (pH 5.5): 2012.45
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.89
ACD/KOC (pH 7.4): 2014.04
Polar Surface Area: 45 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 39.2±7.0 dyne/cm
Molar Volume: 240.3±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  18.69
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.159E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -5.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0673
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3402
   Biowin6 (MITI Non-Linear Model):   0.1868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2302
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 8.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  0.000168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.0133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2708 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.622E+004
      Log Koc:  4.210 

 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 = 1.857 (BCF = 71.9)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+004  hours   (516.7 days)
    Half-Life from Model Lake : 1.354E+005  hours   (5643 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.197           7.49         1000       
   Water     16.1            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.765           8.1e+003     0          
     Persistence Time: 1.24e+003 hr




                    

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