ChemSpider 2D Image | MFCD00588224 | C18H19NO

MFCD00588224

  • Molecular FormulaC18H19NO
  • Average mass265.350 Da
  • Monoisotopic mass265.146667 Da
  • ChemSpider ID837439
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-mesityl-3-phenyl-2-propenamide|N-MESITYL-3-PHENYLACRYLAMIDE
(2E)-N-Mesityl-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-Mesityl-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-Mésityl-3-phénylacrylamide [French] [ACD/IUPAC Name]
268727-11-3 [RN]
2-Propenamide, 3-phenyl-N-(2,4,6-trimethylphenyl)-, (2E)- [ACD/Index Name]
MFCD00588224
(2E)-3-phenyl-N-(2,4,6-trimethylphenyl)prop-2-enamide
(2E)-N-mesityl-3-phenyl-2-propenamide
(E)-3-phenyl-N-(2,4,6-trimethylphenyl)prop-2-enamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC191384 [DBID]
ZINC00580854 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 451.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 274.9±13.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 85.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 502.21
    ACD/KOC (pH 5.5): 2984.11
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 502.55
    ACD/KOC (pH 7.4): 2986.10
    Polar Surface Area: 29 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 240.2±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) =  3.60
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  440.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  178.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.21E-008  (Modified Grain method)
        Subcooled liquid VP: 8.66E-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):  16.3
           log Kow used: 3.60 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.91513 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylamides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.96E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.734E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.60  (KowWin est)
      Log Kaw used:  -8.096  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.696
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1235
       Biowin2 (Non-Linear Model)     :   0.9958
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3560  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4696  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2436
       Biowin6 (MITI Non-Linear Model):   0.0810
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4440
     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):  0.000115 Pa (8.66E-007 mm Hg)
      Log Koa (Koawin est  ): 11.696
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.026 
           Octanol/air (Koa) model:  0.122 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.484 
           Mackay model           :  0.675 
           Octanol/air (Koa) model:  0.907 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  78.8167 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  81.4767 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.628 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.311E+004
          Log Koc:  4.118 
    
     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 = 2.073 (BCF = 118.4)
           log Kow used: 3.60 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.866E+006  hours   (2.028E+005 days)
        Half-Life from Model Lake : 5.308E+007  hours   (2.212E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              15.51  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    15.31  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       0.00315         2.9          1000       
       Water     11.6            900          1000       
       Soil      87.3            1.8e+003     1000       
       Sediment  1.07            8.1e+003     0          
         Persistence Time: 1.82e+003 hr
    
    
    
    
                        

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