ChemSpider 2D Image | 4-Isopropyl-N-(2-methylphenyl)benzamide | C17H19NO

4-Isopropyl-N-(2-methylphenyl)benzamide

  • Molecular FormulaC17H19NO
  • Average mass253.339 Da
  • Monoisotopic mass253.146667 Da
  • ChemSpider ID790123

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

4-Isopropyl-N-(2-methylphenyl)benzamid [German] [ACD/IUPAC Name]
4-Isopropyl-N-(2-methylphenyl)benzamide [ACD/IUPAC Name]
4-Isopropyl-N-(2-méthylphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1-methylethyl)-N-(2-methylphenyl)- [ACD/Index Name]
[4-(methylethyl)phenyl]-N-(2-methylphenyl)carboxamide
353782-15-7 [RN]
4-(1-METHYLETHYL)-N-(2-METHYLPHENYL)BENZAMIDE
4-Isopropyl-N-(o-tolyl)benzamide
4-Isopropyl-N-o-tolyl-benzamide
AC1LIF4B
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11840124 [DBID]
ZINC00483066 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 313.7±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.5±3.0 kJ/mol
    Flash Point: 190.6±9.8 °C
    Index of Refraction: 1.596
    Molar Refractivity: 79.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1154.55
    ACD/KOC (pH 5.5): 5415.94
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1154.55
    ACD/KOC (pH 7.4): 5415.93
    Polar Surface Area: 29 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 234.7±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) =  4.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  417.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  161.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.22E-007  (Modified Grain method)
        Subcooled liquid VP: 3.04E-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):  6.606
           log Kow used: 4.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.62249 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.62E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.156E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.14  (KowWin est)
      Log Kaw used:  -6.970  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.110
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9464
       Biowin2 (Non-Linear Model)     :   0.9629
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4354  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5506  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1833
       Biowin6 (MITI Non-Linear Model):   0.0885
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1075
     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):  0.000405 Pa (3.04E-006 mm Hg)
      Log Koa (Koawin est  ): 11.110
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0074 
           Octanol/air (Koa) model:  0.0316 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.211 
           Mackay model           :  0.372 
           Octanol/air (Koa) model:  0.717 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  21.8484 E-12 cm3/molecule-sec
          Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.875 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2965
          Log Koc:  3.472 
    
     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 = 2.488 (BCF = 307.4)
           log Kow used: 4.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.62E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.557E+005  hours   (1.482E+004 days)
        Half-Life from Model Lake :  3.88E+006  hours   (1.617E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              36.84  percent
        Total biodegradation:        0.37  percent
        Total sludge adsorption:    36.46  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       0.0232          11.8         1000       
       Water     11.1            900          1000       
       Soil      85.3            1.8e+003     1000       
       Sediment  3.62            8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

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