ChemSpider 2D Image | 2-Fluoro-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide | C10H9F4NO2

2-Fluoro-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide

  • Molecular FormulaC10H9F4NO2
  • Average mass251.178 Da
  • Monoisotopic mass251.056946 Da
  • ChemSpider ID9440226

More details:

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

2-Fluor-N-methoxy-N-methyl-4-(trifluormethyl)benzamid [German] [ACD/IUPAC Name]
2-Fluoro-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide [ACD/IUPAC Name]
2-Fluoro-N-méthoxy-N-méthyl-4-(trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-fluoro-N-methoxy-N-methyl-4-(trifluoromethyl)- [ACD/Index Name]
198967-27-0 [RN]
MFCD27946933

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

Density: 1.3±0.1 g/cm3
Boiling Point: 308.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.4±27.9 °C
Index of Refraction: 1.456
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.10
ACD/KOC (pH 5.5): 339.49
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.10
ACD/KOC (pH 7.4): 339.49
Polar Surface Area: 30 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 188.8±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00198  (Modified Grain method)
    Subcooled liquid VP: 0.00573 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):  92.13
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.103E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -5.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7024
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7242  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2244  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0599
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3906
 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):  0.764 Pa (0.00573 mm Hg)
  Log Koa (Koawin est  ): 8.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-006 
       Octanol/air (Koa) model:  0.000123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000142 
       Mackay model           :  0.000314 
       Octanol/air (Koa) model:  0.00972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9190 E-12 cm3/molecule-sec
      Half-Life =    11.639 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2693
      Log Koc:  3.430 

 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 = 1.467 (BCF = 29.28)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.937E+004  hours   (1224 days)
    Half-Life from Model Lake : 3.205E+005  hours   (1.335E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.37  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.0682          279          1000       
   Water     8.67            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  0.153           3.89e+004    0          
     Persistence Time: 5.49e+003 hr

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