ChemSpider 2D Image | 4-(Trifluoromethyl)benzamide | C8H6F3NO

4-(Trifluoromethyl)benzamide

  • Molecular FormulaC8H6F3NO
  • Average mass189.135 Da
  • Monoisotopic mass189.040146 Da
  • ChemSpider ID67257

More details:

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

1891-90-3 [RN]
2098929 [Beilstein]
217-571-9 [EINECS]
4-(Trifluormethyl)benzamid [German] [ACD/IUPAC Name]
4-(Trifluoromethyl)benzamide [ACD/IUPAC Name]
4-(Trifluorométhyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(trifluoromethyl)- [ACD/Index Name]
p-(Trifluoromethyl)benzamide
ZVR DXFFF [WLN]
α,α,α-Trifluoro-p-toluamide
More...

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

282359_ALDRICH [DBID]
MFCD00007998 [DBID] [ACD/Index Name]
NSC 160490 [DBID]
NSC160490 [DBID]
TimTec1_004897 [DBID]
ZERO/001863 [DBID]
ZINC00053520 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 254.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 107.5±27.3 °C
Index of Refraction: 1.479
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.94
ACD/KOC (pH 5.5): 167.00
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.94
ACD/KOC (pH 7.4): 167.00
Polar Surface Area: 43 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 141.6±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) =  1.70
    Log Kow (Exper. database match) =  1.71
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-005  (Modified Grain method)
    MP  (exp database):  185 deg C
    Subcooled liquid VP: 0.00255 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):  1720
       log Kow used: 1.71 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  559.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.886E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (exp database)
  Log Kaw used:  -6.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3472
   Biowin2 (Non-Linear Model)     :   0.0657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2140  (months      )
   Biowin4 (Primary Survey Model) :   3.5059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3611
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1135
 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):  0.34 Pa (0.00255 mm Hg)
  Log Koa (Koawin est  ): 7.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  1.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000319 
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.00128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2690 E-12 cm3/molecule-sec
      Half-Life =    39.765 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  367.9
      Log Koc:  2.566 

 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 = 0.617 (BCF = 4.137)
       log Kow used: 1.71 (expkow database)

 Volatilization from Water:
    Henry LC:  1.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.194E+004  hours   (1747 days)
    Half-Life from Model Lake : 4.576E+005  hours   (1.907E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.158           954          1000       
   Water     30.2            1.44e+003    1000       
   Soil      69.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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