ChemSpider 2D Image | 3-Methyl-N-[2-(trifluoromethyl)phenyl]butanamide | C12H14F3NO

3-Methyl-N-[2-(trifluoromethyl)phenyl]butanamide

  • Molecular FormulaC12H14F3NO
  • Average mass245.241 Da
  • Monoisotopic mass245.102753 Da
  • ChemSpider ID582999

More details:






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

3-Methyl-N-[2-(trifluormethyl)phenyl]butanamid [German] [ACD/IUPAC Name]
3-Methyl-N-[2-(trifluoromethyl)phenyl]butanamide [ACD/IUPAC Name]
3-Méthyl-N-[2-(trifluorométhyl)phényl]butanamide [French] [ACD/IUPAC Name]
Butanamide, 3-methyl-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
2994-79-8 [RN]
3-Methyl-N-(2-trifluoromethyl-phenyl)-butyramide
MFCD01353679

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

ZINC00030419 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 332.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 154.7±27.9 °C
    Index of Refraction: 1.488
    Molar Refractivity: 59.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.64
    ACD/KOC (pH 5.5): 805.98
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.64
    ACD/KOC (pH 7.4): 805.98
    Polar Surface Area: 29 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 30.8±3.0 dyne/cm
    Molar Volume: 205.9±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) =  2.90
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  336.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  110.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.86E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000269 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):  84.02
           log Kow used: 2.90 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10.328 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.25E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.483E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.90  (KowWin est)
      Log Kaw used:  -5.292  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.192
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3205
       Biowin2 (Non-Linear Model)     :   0.0307
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0900  (months      )
       Biowin4 (Primary Survey Model) :   3.4249  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1937
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4125
     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):  0.0359 Pa (0.000269 mm Hg)
      Log Koa (Koawin est  ): 8.192
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.36E-005 
           Octanol/air (Koa) model:  3.82E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00301 
           Mackay model           :  0.00665 
           Octanol/air (Koa) model:  0.00305 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.2579 E-12 cm3/molecule-sec
          Half-Life =     0.950 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    11.401 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00483 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1529
          Log Koc:  3.185 
    
     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 = 1.532 (BCF = 34.06)
           log Kow used: 2.90 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       7337  hours   (305.7 days)
        Half-Life from Model Lake : 8.017E+004  hours   (3340 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.93  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     4.81  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.296           22.8         1000       
       Water     14.3            1.44e+003    1000       
       Soil      85.1            2.88e+003    1000       
       Sediment  0.284           1.3e+004     0          
         Persistence Time: 1.86e+003 hr
    
    
    
    
                        

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