ChemSpider 2D Image | 2-[(E)-(Mesitylmethylene)amino]-N-phenylbenzamide | C23H22N2O

2-[(E)-(Mesitylmethylene)amino]-N-phenylbenzamide

  • Molecular FormulaC23H22N2O
  • Average mass342.434 Da
  • Monoisotopic mass342.173218 Da
  • ChemSpider ID593543

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-(Mesitylmethylen)amino]-N-phenylbenzamid [German] [ACD/IUPAC Name]
2-[(E)-(Mesitylmethylene)amino]-N-phenylbenzamide [ACD/IUPAC Name]
2-[(E)-(Mésitylméthylène)amino]-N-phénylbenzamide [French] [ACD/IUPAC Name]
2-{[(E)-Mesitylmethylene]amino}-N-phenylbenzamide
Benzamide, N-phenyl-2-[[(1E)-(2,4,6-trimethylphenyl)methylene]amino]- [ACD/Index Name]
(E)-N-phenyl-2-((2,4,6-trimethylbenzylidene)amino)benzamide
{2-[(1E)-2-(2,4,6-trimethylphenyl)-1-azavinyl]phenyl}-N-benzamide
2-[(Mesitylmethylene)amino]-N-phenylbenzamide [ACD/IUPAC Name]
2-{[(1E)-mesitylmethylene]amino}-N-phenylbenzamide
2-{[(E)-mesitylmethylidene]amino}-N-phenylbenzamide
More...

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

AG-690/11962201 [DBID]
BAS 00549195 [DBID]
ZINC00046515 [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: 479.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.5±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 107.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 4.92
    ACD/BCF (pH 5.5): 3245.28
    ACD/KOC (pH 5.5): 11332.02
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3261.99
    ACD/KOC (pH 7.4): 11390.35
    Polar Surface Area: 41 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 38.6±7.0 dyne/cm
    Molar Volume: 321.3±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-011  (Modified Grain method)
    Subcooled liquid VP: 6.06E-009 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):  0.1252
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0059783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -8.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0868
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1857  (months      )
   Biowin4 (Primary Survey Model) :   3.3584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0250
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6456
 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):  8.08E-007 Pa (6.06E-009 mm Hg)
  Log Koa (Koawin est  ): 14.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71 
       Octanol/air (Koa) model:  71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6299 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.066E+005
      Log Koc:  5.315 

 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 = 3.574 (BCF = 3747)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.611E+007  hours   (1.505E+006 days)
    Half-Life from Model Lake :  3.94E+008  hours   (1.642E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0147          4.45         1000       
   Water     4.13            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  38.9            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement