ChemSpider 2D Image | 2-(Trifluoromethyl)benzoyl chloride | C8H4ClF3O

2-(Trifluoromethyl)benzoyl chloride

  • Molecular FormulaC8H4ClF3O
  • Average mass208.565 Da
  • Monoisotopic mass207.990280 Da
  • ChemSpider ID60883

More details:

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

2-(Trifluormethyl)benzoylchlorid [German] [ACD/IUPAC Name]
2-(Trifluoromethyl)benzoyl chloride [ACD/IUPAC Name]
206-233-6 [EINECS]
312-94-7 [RN]
881040 [Beilstein]
Benzoyl chloride, 2-(trifluoromethyl)- [ACD/Index Name]
Chlorure de 2-(trifluorométhyl)benzoyle [French] [ACD/IUPAC Name]
GVR BXFFF [WLN]
o-(Trifluoromethyl)benzoyl chloride
α,α,α-Trifluoro-o-toluoyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D01D0B64EQ [DBID]
MFCD00000667 [DBID]
249483_ALDRICH [DBID]
CCRIS 4693 [DBID]
NCIOpen2_005226 [DBID]
NSC 88290 [DBID]
NSC88290 [DBID]
UNII:D01D0B64EQ [DBID]
ZINC01847593 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 193.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 95.6±0.0 °C
Index of Refraction: 1.467
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.33
ACD/KOC (pH 5.5): 1185.98
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.33
ACD/KOC (pH 7.4): 1185.98
Polar Surface Area: 17 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 149.4±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.271  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  352.9
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.107E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -1.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1278
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2253  (months      )
   Biowin4 (Primary Survey Model) :   3.2724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1767
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  33.2 Pa (0.249 mm Hg)
  Log Koa (Koawin est  ): 3.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-008 
       Octanol/air (Koa) model:  1.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.26E-006 
       Mackay model           :  7.23E-006 
       Octanol/air (Koa) model:  1.06E-007 

 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): 5.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  375.6
      Log Koc:  2.575 

 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 = 1.148 (BCF = 14.05)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.215  hours
    Half-Life from Model Lake :      145.3  hours   (6.053 days)

 Removal In Wastewater Treatment:
    Total removal:              33.82  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:               31.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.1            954          1000       
   Water     29.3            1.44e+003    1000       
   Soil      48.4            2.88e+003    1000       
   Sediment  0.209           1.3e+004     0          
     Persistence Time: 342 hr

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