ChemSpider 2D Image | {2-[(E)-(Mesitylmethylene)amino]phenyl}(phenyl)methanone | C23H21NO

{2-[(E)-(Mesitylmethylene)amino]phenyl}(phenyl)methanone

  • Molecular FormulaC23H21NO
  • Average mass327.419 Da
  • Monoisotopic mass327.162323 Da
  • ChemSpider ID3514823

  • Double-bond stereo - Double-bond stereo

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

{2-[(E)-(Mesitylmethylen)amino]phenyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{2-[(E)-(Mesitylmethylene)amino]phenyl}(phenyl)methanone [ACD/IUPAC Name]
{2-[(E)-(Mésitylméthylène)amino]phényl}(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, phenyl[2-[[(1E)-(2,4,6-trimethylphenyl)methylene]amino]phenyl]- [ACD/Index Name]
phenyl(2-{[(E)-(2,4,6-trimethylphenyl)methylidene]amino}phenyl)methanone
(2-{[(1E)-mesitylmethylene]amino}phenyl)(phenyl)methanone
(2-{[(E)-mesitylmethylidene]amino}phenyl)(phenyl)methanone
(E)-phenyl(2-((2,4,6-trimethylbenzylidene)amino)phenyl)methanone
{2-[(mesitylmethylene)amino]phenyl}(phenyl)methanone [ACD/IUPAC Name]
2-[(1E)-2-(2,4,6-trimethylphenyl)-1-azavinyl]phenyl phenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05378740 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 518.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 212.6±35.5 °C
    Index of Refraction: 1.573
    Molar Refractivity: 104.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 5.66
    ACD/BCF (pH 5.5): 11710.23
    ACD/KOC (pH 5.5): 28404.04
    ACD/LogD (pH 7.4): 5.66
    ACD/BCF (pH 7.4): 11756.00
    ACD/KOC (pH 7.4): 28515.06
    Polar Surface Area: 29 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 37.0±7.0 dyne/cm
    Molar Volume: 316.6±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) =  6.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  0.06392
       log Kow used: 6.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.032E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.00  (KowWin est)
  Log Kaw used:  -5.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8906
   Biowin2 (Non-Linear Model)     :   0.8079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1524  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0608
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4696
 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):  5.76E-005 Pa (4.32E-007 mm Hg)
  Log Koa (Koawin est  ): 11.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0521 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.653 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9909 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.73 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.13E+005
      Log Koc:  5.787 

 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 = 3.078 (BCF = 1197)
       log Kow used: 6.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.221E+004  hours   (925.5 days)
    Half-Life from Model Lake : 2.425E+005  hours   (1.01E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.39  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       0.0725          5.46         1000       
   Water     3.88            900          1000       
   Soil      39              1.8e+003     1000       
   Sediment  57              8.1e+003     0          
     Persistence Time: 2.64e+003 hr

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