ChemSpider 2D Image | N-(2-Methyl-2-propanyl)-3-(trifluoromethyl)benzamide | C12H14F3NO

N-(2-Methyl-2-propanyl)-3-(trifluoromethyl)benzamide

  • Molecular FormulaC12H14F3NO
  • Average mass245.241 Da
  • Monoisotopic mass245.102753 Da
  • ChemSpider ID7992044

More details:






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

Benzamide, N-(1,1-dimethylethyl)-3-(trifluoromethyl)- [ACD/Index Name]
N-(2-Methyl-2-propanyl)-3-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)-3-(trifluoromethyl)benzamide [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)-3-(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
[340136-34-7] [RN]
340136-34-7 [RN]
CA-4987
MFCD16618941
N-(tert-Butyl)-3-(trifluoromethyl)benzamide
N-tert-Butyl 3-(trifluoromethyl)benzamide
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 302.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.2±3.0 kJ/mol
    Flash Point: 136.5±27.9 °C
    Index of Refraction: 1.464
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.79
    ACD/KOC (pH 5.5): 1145.59
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.79
    ACD/KOC (pH 7.4): 1145.59
    Polar Surface Area: 29 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 28.6±3.0 dyne/cm
    Molar Volume: 212.9±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) =  3.53
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  331.99  (Adapted Stein & Brown method)
        Melting Pt (deg C):  112.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.78E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000351 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):  24.34
           log Kow used: 3.53 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  30.884 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.89E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.337E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.53  (KowWin est)
      Log Kaw used:  -5.393  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.923
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1366
       Biowin2 (Non-Linear Model)     :   0.0056
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8779  (months      )
       Biowin4 (Primary Survey Model) :   3.2715  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2630
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6865
     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):  0.0468 Pa (0.000351 mm Hg)
      Log Koa (Koawin est  ): 8.923
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.41E-005 
           Octanol/air (Koa) model:  0.000206 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00231 
           Mackay model           :  0.0051 
           Octanol/air (Koa) model:  0.0162 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.8591 E-12 cm3/molecule-sec
          Half-Life =    12.450 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00371 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2174
          Log Koc:  3.337 
    
     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 = 2.017 (BCF = 104.1)
           log Kow used: 3.53 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       9273  hours   (386.4 days)
        Half-Life from Model Lake : 1.013E+005  hours   (4220 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.74  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.54  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       0.352           299          1000       
       Water     10.3            1.44e+003    1000       
       Soil      88.4            2.88e+003    1000       
       Sediment  0.958           1.3e+004     0          
         Persistence Time: 2.44e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement