ChemSpider 2D Image | MFCD00027613 | C17H19NO

MFCD00027613

  • Molecular FormulaC17H19NO
  • Average mass253.339 Da
  • Monoisotopic mass253.146667 Da
  • ChemSpider ID587822

More details:






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

86489-65-8 [RN]
Benzamide, 4-methyl-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
MFCD00027613
N-Mesityl-4-methylbenzamid [German] [ACD/IUPAC Name]
N-Mesityl-4-methylbenzamide [ACD/IUPAC Name]
N-Mésityl-4-méthylbenzamide [French] [ACD/IUPAC Name]
N-mesityl-4-methylbenzamide|2',4,4',6'-TETRAMETHYLBENZANILIDE
(4-methylphenyl)-N-(2,4,6-trimethylphenyl)carboxamide
2',4,4',6'-TETRAMETHYLBENZANILIDE
4-methyl-N-(2,4,6-trimethylphenyl)benzamide
More...

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

AK-968/13120017 [DBID]
BIM-0025216.P001 [DBID]
CBMicro_025228 [DBID]
ZINC00037725 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 318.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 193.9±12.8 °C
    Index of Refraction: 1.603
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 725.67
    ACD/KOC (pH 5.5): 3884.33
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 725.66
    ACD/KOC (pH 7.4): 3884.33
    Polar Surface Area: 29 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 233.4±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) =  3.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  424.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  172.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.09E-008  (Modified Grain method)
        Subcooled liquid VP: 2.05E-006 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):  13.8
           log Kow used: 3.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.39193 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.81E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.471E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.77  (KowWin est)
      Log Kaw used:  -7.131  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.901
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0558
       Biowin2 (Non-Linear Model)     :   0.9880
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2857  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4135  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3002
       Biowin6 (MITI Non-Linear Model):   0.1243
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7915
     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):  0.000273 Pa (2.05E-006 mm Hg)
      Log Koa (Koawin est  ): 10.901
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.011 
           Octanol/air (Koa) model:  0.0195 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.284 
           Mackay model           :  0.468 
           Octanol/air (Koa) model:  0.61 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  23.3319 E-12 cm3/molecule-sec
          Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.501 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2603
          Log Koc:  3.416 
    
     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 = 2.199 (BCF = 158.2)
           log Kow used: 3.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.149E+005  hours   (2.145E+004 days)
        Half-Life from Model Lake : 5.617E+006  hours   (2.34E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              20.77  percent
        Total biodegradation:        0.25  percent
        Total sludge adsorption:    20.52  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       0.0189          11           1000       
       Water     11.5            900          1000       
       Soil      86.9            1.8e+003     1000       
       Sediment  1.58            8.1e+003     0          
         Persistence Time: 1.81e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement