ChemSpider 2D Image | 2-[(E)-(4-Methylbenzylidene)amino]-N-phenylbenzamide | C21H18N2O

2-[(E)-(4-Methylbenzylidene)amino]-N-phenylbenzamide

  • Molecular FormulaC21H18N2O
  • Average mass314.380 Da
  • Monoisotopic mass314.141907 Da
  • ChemSpider ID593316

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-(4-Methylbenzyliden)amino]-N-phenylbenzamid [German] [ACD/IUPAC Name]
2-[(E)-(4-Methylbenzylidene)amino]-N-phenylbenzamide [ACD/IUPAC Name]
2-[(E)-(4-Méthylbenzylidène)amino]-N-phénylbenzamide [French] [ACD/IUPAC Name]
2-[(E)-[(4-METHYLPHENYL)METHYLIDENE]AMINO]-N-PHENYLBENZAMIDE
2-{[(E)-(4-methylphenyl)methylidene]amino}-N-phenylbenzamide
Benzamide, 2-[[(1E)-(4-methylphenyl)methylene]amino]-N-phenyl- [ACD/Index Name]
(E)-2-((4-methylbenzylidene)amino)-N-phenylbenzamide
{2-[(1E)-2-(4-methylphenyl)-1-azavinyl]phenyl}-N-benzamide
1164527-18-7 [RN]
2-[(4-Methyl-benzylidene)-amino]-N-phenyl-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11481440 [DBID]
MLS000702624 [DBID]
SMR000228571 [DBID]
ZINC00046021 [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: 450.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.2±26.8 °C
    Index of Refraction: 1.592
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1103.57
    ACD/KOC (pH 5.5): 5238.13
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1107.63
    ACD/KOC (pH 7.4): 5257.41
    Polar Surface Area: 41 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 41.5±7.0 dyne/cm
    Molar Volume: 290.9±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.35E-008 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):  1.584
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.007E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -8.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9908
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0420
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0929
 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):  3.13E-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 13.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  7.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7369 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.556E+004
      Log Koc:  4.878 

 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 = 2.731 (BCF = 538)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.22E+007  hours   (1.758E+006 days)
    Half-Life from Model Lake : 4.604E+008  hours   (1.918E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00884         11.8         1000       
   Water     10.2            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  7               8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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