ChemSpider 2D Image | 3'-Trifluoromethyl-2-methylvaleranilide | C13H16F3NO

3'-Trifluoromethyl-2-methylvaleranilide

  • Molecular FormulaC13H16F3NO
  • Average mass259.267 Da
  • Monoisotopic mass259.118408 Da
  • ChemSpider ID2057815

More details:

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

1939-26-0 [RN]
2-Methyl-N-[3-(trifluormethyl)phenyl]pentanamid [German] [ACD/IUPAC Name]
2-Methyl-N-[3-(trifluoromethyl)phenyl]pentanamide [ACD/IUPAC Name]
2-Méthyl-N-[3-(trifluorométhyl)phényl]pentanamide [French] [ACD/IUPAC Name]
3'-Trifluoromethyl-2-methylvaleranilide
Pentanamide, 2-methyl-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
(2S)-2-Methyl-N-[3-(trifluoromethyl)phenyl]pentanamide [ACD/IUPAC Name]
2-Methyl-N-(3-(trifluoromethyl)phenyl)pentanamide
3'-(Trifluoromethyl)-2-methylpentanoic anilide
3'-(Trifluoromethyl)-2-methylvaleranilide
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 343.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 161.3±27.9 °C
    Index of Refraction: 1.487
    Molar Refractivity: 64.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 779.87
    ACD/KOC (pH 5.5): 4089.87
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 779.87
    ACD/KOC (pH 7.4): 4089.88
    Polar Surface Area: 29 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 31.0±3.0 dyne/cm
    Molar Volume: 222.4±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000141 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):  8.828
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1706 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.415E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -5.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3138
   Biowin2 (Non-Linear Model)     :   0.0253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0590  (months      )
   Biowin4 (Primary Survey Model) :   3.4047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2014
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3865
 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):  0.0188 Pa (0.000141 mm Hg)
  Log Koa (Koawin est  ): 9.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00016 
       Octanol/air (Koa) model:  0.000321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00573 
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.025 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9955 E-12 cm3/molecule-sec
      Half-Life =     1.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2955
      Log Koc:  3.471 

 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 = 2.344 (BCF = 220.9)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5647  hours   (235.3 days)
    Half-Life from Model Lake : 6.174E+004  hours   (2572 days)

 Removal In Wastewater Treatment:
    Total removal:              27.84  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.309           25.7         1000       
   Water     11.5            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  3.04            1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement