ChemSpider 2D Image | (2E)-N-Mesityl-2,3-diphenylacrylamide | C24H23NO

(2E)-N-Mesityl-2,3-diphenylacrylamide

  • Molecular FormulaC24H23NO
  • Average mass341.445 Da
  • Monoisotopic mass341.177979 Da
  • ChemSpider ID1619646

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Mesityl-2,3-diphenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-Mesityl-2,3-diphenylacrylamide [ACD/IUPAC Name]
(2E)-N-Mésityl-2,3-diphénylacrylamide [French] [ACD/IUPAC Name]
Benzeneacetamide, α-(phenylmethylene)-N-(2,4,6-trimethylphenyl)-, (αE)- [ACD/Index Name]
(2E)-2,3-diphenyl-N-(2,4,6-trimethylphenyl)prop-2-enamide
(E)-2,3-diphenyl-N-(2,4,6-trimethylphenyl)prop-2-enamide
(E)-N-mesityl-2,3-diphenyl-2-propenamide
(E)-N-mesityl-2,3-diphenyl-acrylamide
1164505-10-5 [RN]
2,3-Diphenyl-N-(2,4,6-trimethyl-phenyl)-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000578385 [DBID]
SMR000198286 [DBID]
ZINC02749230 [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: 524.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 321.1±15.1 °C
    Index of Refraction: 1.653
    Molar Refractivity: 110.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.28
    ACD/LogD (pH 5.5): 5.90
    ACD/BCF (pH 5.5): 17883.98
    ACD/KOC (pH 5.5): 38496.95
    ACD/LogD (pH 7.4): 5.90
    ACD/BCF (pH 7.4): 17894.59
    ACD/KOC (pH 7.4): 38519.78
    Polar Surface Area: 29 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 302.3±3.0 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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-011  (Modified Grain method)
    Subcooled liquid VP: 8.02E-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):  0.1825
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.524E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -9.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2153
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2099  (months      )
   Biowin4 (Primary Survey Model) :   3.3647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0521
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6294
 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):  1.07E-006 Pa (8.02E-009 mm Hg)
  Log Koa (Koawin est  ): 14.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81 
       Octanol/air (Koa) model:  160 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.3248 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.405 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.056E+005
      Log Koc:  5.704 

 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 = 3.432 (BCF = 2701)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+008  hours   (5.14E+006 days)
    Half-Life from Model Lake : 1.346E+009  hours   (5.607E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.00353         0.786        1000       
   Water     5.04            1.44e+003    1000       
   Soil      61.5            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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