ChemSpider 2D Image | 4-{(E)-[4-(Dimethylamino)benzylidene]amino}benzonitrile | C16H15N3

4-{(E)-[4-(Dimethylamino)benzylidene]amino}benzonitrile

  • Molecular FormulaC16H15N3
  • Average mass249.310 Da
  • Monoisotopic mass249.126602 Da
  • ChemSpider ID689902
  • Double-bond stereo - Double-bond stereo


More details:






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

4-({(E)-[4-(dimethylamino)phenyl]methylidene}amino)benzonitrile
4-{(E)-[4-(Dimethylamino)benzyliden]amino}benzonitril [German] [ACD/IUPAC Name]
4-{(E)-[4-(Dimethylamino)benzylidene]amino}benzonitrile [ACD/IUPAC Name]
4-{(E)-[4-(Diméthylamino)benzylidène]amino}benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[(1E)-[4-(dimethylamino)phenyl]methylene]amino]- [ACD/Index Name]
(E)-4-((4-(dimethylamino)benzylidene)amino)benzonitrile
132184-55-5 [RN]
17224-24-7 [RN]
4-({(1E)-[4-(dimethylamino)phenyl]methylene}amino)benzonitrile
4-[(4-Dimethylamino-benzylidene)-amino]-benzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00288335 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 439.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.9±24.6 °C
    Index of Refraction: 1.568
    Molar Refractivity: 79.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 144.91
    ACD/KOC (pH 5.5): 1222.05
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.57
    ACD/KOC (pH 7.4): 1236.07
    Polar Surface Area: 39 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 243.7±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) =  3.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  380.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  128.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.28E-006  (Modified Grain method)
        Subcooled liquid VP: 2.49E-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):  13.93
           log Kow used: 3.48 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11.393 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Schiff Bases
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.51E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.369E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.48  (KowWin est)
      Log Kaw used:  -6.209  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.689
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7306
       Biowin2 (Non-Linear Model)     :   0.8687
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3110  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1348  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0141
       Biowin6 (MITI Non-Linear Model):   0.0177
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1283
     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):  0.00332 Pa (2.49E-005 mm Hg)
      Log Koa (Koawin est  ): 9.689
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000904 
           Octanol/air (Koa) model:  0.0012 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0316 
           Mackay model           :  0.0674 
           Octanol/air (Koa) model:  0.0876 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 204.4696 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.628 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5755
          Log Koc:  3.760 
    
     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 = 1.977 (BCF = 94.8)
           log Kow used: 3.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.122E+004  hours   (2551 days)
        Half-Life from Model Lake :  6.68E+005  hours   (2.783E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.58  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.40  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       0.0376          1.26         1000       
       Water     16              900          1000       
       Soil      82.8            1.8e+003     1000       
       Sediment  1.11            8.1e+003     0          
         Persistence Time: 1.23e+003 hr
    
    
    
    
                        

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