ChemSpider 2D Image | N,N-Dimethyl-4-(trifluoromethyl)benzamide | C10H10F3NO

N,N-Dimethyl-4-(trifluoromethyl)benzamide

  • Molecular FormulaC10H10F3NO
  • Average mass217.188 Da
  • Monoisotopic mass217.071442 Da
  • ChemSpider ID124586

More details:

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

25771-21-5 [RN]
Benzamide, N,N-dimethyl-4-(trifluoromethyl)- [ACD/Index Name]
N,N-Dimethyl-4-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-(trifluoromethyl)benzamide [ACD/IUPAC Name]
N,N-Diméthyl-4-(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
[25771-21-5] [RN]
CA-4989
MFCD16618942 [MDL number]
N,N-Dimethyl-p-trifluorobenzamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 276.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 120.9±27.3 °C
    Index of Refraction: 1.469
    Molar Refractivity: 49.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.04
    ACD/KOC (pH 5.5): 275.91
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.04
    ACD/KOC (pH 7.4): 275.91
    Polar Surface Area: 20 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 29.4±3.0 dyne/cm
    Molar Volume: 178.2±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00576  (Modified Grain method)
    Subcooled liquid VP: 0.0114 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):  1280
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -5.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3339
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1520  (months      )
   Biowin4 (Primary Survey Model) :   3.4654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2785
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2727
 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):  1.52 Pa (0.0114 mm Hg)
  Log Koa (Koawin est  ): 7.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  3.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-005 
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.000254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3842 E-12 cm3/molecule-sec
      Half-Life =     7.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  633.3
      Log Koc:  2.802 

 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 = 0.602 (BCF = 4.003)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9299  hours   (387.5 days)
    Half-Life from Model Lake : 1.016E+005  hours   (4232 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.642           185          1000       
   Water     32.2            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  0.0937          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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