ChemSpider 2D Image | 3,3,3-Trifluoro-N-methoxy-N-methyl-2-(trifluoromethyl)propanamide | C6H7F6NO2

3,3,3-Trifluoro-N-methoxy-N-methyl-2-(trifluoromethyl)propanamide

  • Molecular FormulaC6H7F6NO2
  • Average mass239.116 Da
  • Monoisotopic mass239.038101 Da
  • ChemSpider ID477218

More details:

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

3,3,3-Trifluor-N-methoxy-N-methyl-2-(trifluormethyl)propanamid [German] [ACD/IUPAC Name]
3,3,3-Trifluoro-N-methoxy-N-methyl-2-(trifluoromethyl)propanamide [ACD/IUPAC Name]
3,3,3-Trifluoro-N-méthoxy-N-méthyl-2-(trifluorométhyl)propanamide [French] [ACD/IUPAC Name]
Propanamide, 3,3,3-trifluoro-N-methoxy-N-methyl-2-(trifluoromethyl)- [ACD/Index Name]
N-Methyl-N-methoxy-bistrifluoromethylacetamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 108.6±50.0 °C at 760 mmHg
Vapour Pressure: 25.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.7±3.0 kJ/mol
Flash Point: 19.5±30.1 °C
Index of Refraction: 1.343
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 30.98
ACD/KOC (pH 5.5): 406.38
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 30.98
ACD/KOC (pH 7.4): 406.38
Polar Surface Area: 30 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 20.7±3.0 dyne/cm
Molar Volume: 171.5±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1449
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.233E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -4.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4071
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6448  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9539  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0552
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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):  293 Pa (2.2 mm Hg)
  Log Koa (Koawin est  ): 5.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-008 
       Octanol/air (Koa) model:  1.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-007 
       Mackay model           :  8.18E-007 
       Octanol/air (Koa) model:  8.63E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5894 E-12 cm3/molecule-sec
      Half-Life =    18.147 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1418
      Log Koc:  3.152 

 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 = 0.448 (BCF = 2.802)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        528  hours   (22 days)
    Half-Life from Model Lake :       5889  hours   (245.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            436          1000       
   Water     43.8            4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 1.2e+003 hr

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