ChemSpider 2D Image | p-Cyanobenzylidene p-Nonyloxyaniline | C23H28N2O

p-Cyanobenzylidene p-Nonyloxyaniline

  • Molecular FormulaC23H28N2O
  • Average mass348.481 Da
  • Monoisotopic mass348.220154 Da
  • ChemSpider ID127242

  • Double-bond stereo - Double-bond stereo

More details:

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

4-((E)-([4-(Nonyloxy)phenyl]imino)methyl)benzonitrile
4-[(E)-{[4-(Nonyloxy)phenyl]imino}methyl]benzonitril [German] [ACD/IUPAC Name]
4-[(E)-{[4-(Nonyloxy)phenyl]imino}methyl]benzonitrile [ACD/IUPAC Name]
4-[(E)-{[4-(Nonyloxy)phényl]imino}méthyl]benzonitrile [French] [ACD/IUPAC Name]
4-[[[4-(Nonyloxy)phenyl]imino]methyl]benzonitrile
67363-89-7 [RN]
Benzonitrile, 4-[(E)-[[4-(nonyloxy)phenyl]imino]methyl]- [ACD/Index Name]
p-Cyanobenzylidene p-Nonyloxyaniline
4-({[4-(NONYLOXY)PHENYL]IMINO}METHYL)BENZONITRILE
4-[(1E)-{[4-(NONYLOXY)PHENYL]IMINO}METHYL]BENZONITRILE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 508.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 261.0±25.9 °C
Index of Refraction: 1.534
Molar Refractivity: 109.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 7.51
ACD/BCF (pH 5.5): 300640.41
ACD/KOC (pH 5.5): 290178.72
ACD/LogD (pH 7.4): 7.51
ACD/BCF (pH 7.4): 300867.94
ACD/KOC (pH 7.4): 290398.31
Polar Surface Area: 45 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 352.8±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) =  6.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.43E-007 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):  0.005818
       log Kow used: 6.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00088335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.076E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.76  (KowWin est)
  Log Kaw used:  -4.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1290
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5869  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6259  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3940
   Biowin6 (MITI Non-Linear Model):   0.2143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0944
 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):  3.24E-005 Pa (2.43E-007 mm Hg)
  Log Koa (Koawin est  ): 11.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0926 
       Octanol/air (Koa) model:  0.0637 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.77 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7564 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.178E+006
      Log Koc:  6.071 

 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 = 3.004 (BCF = 1009)
       log Kow used: 6.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2015  hours   (83.95 days)
    Half-Life from Model Lake : 2.214E+004  hours   (922.3 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.0676          5.61         1000       
   Water     2.25            900          1000       
   Soil      31.9            1.8e+003     1000       
   Sediment  65.8            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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