ChemSpider 2D Image | 3-Fluoro-4-(trifluoromethoxy)benzamide | C8H5F4NO2

3-Fluoro-4-(trifluoromethoxy)benzamide

  • Molecular FormulaC8H5F4NO2
  • Average mass223.124 Da
  • Monoisotopic mass223.025635 Da
  • ChemSpider ID16499356

More details:

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

3-Fluor-4-(trifluormethoxy)benzamid [German] [ACD/IUPAC Name]
3-Fluoro-4-(trifluoromethoxy)benzamide [ACD/IUPAC Name]
3-Fluoro-4-(trifluorométhoxy)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-fluoro-4-(trifluoromethoxy)- [ACD/Index Name]
ZVR CF DOXFFF [WLN]
α,α,α,3-Tetrafluoro-p-anisamide
886499-18-9 [RN]
JS-4408

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

Density: 1.5±0.1 g/cm3
Boiling Point: 217.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 85.5±27.3 °C
Index of Refraction: 1.466
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.18
ACD/KOC (pH 5.5): 208.35
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.18
ACD/KOC (pH 7.4): 208.35
Polar Surface Area: 52 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 152.7±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000229  (Modified Grain method)
    Subcooled liquid VP: 0.00136 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):  668.2
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  904.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3470
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6739  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4644
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1599
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 9.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  0.000489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.0376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6167 E-12 cm3/molecule-sec
      Half-Life =     1.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247
      Log Koc:  2.393 

 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 = 0.829 (BCF = 6.738)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.288E+005  hours   (3.037E+004 days)
    Half-Life from Model Lake : 7.951E+006  hours   (3.313E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.00548         38.8         1000       
   Water     23.7            4.32e+003    1000       
   Soil      76.2            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 2.96e+003 hr

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