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Search term: MF = 'C_{8}H_{3}Cl_{2}F_{3}O_{2}'
ChemSpider 2D Image | 3-Chloro-4-(trifluoromethoxy)benzoyl chloride | C8H3Cl2F3O2

3-Chloro-4-(trifluoromethoxy)benzoyl chloride

  • Molecular FormulaC8H3Cl2F3O2
  • Average mass259.009 Da
  • Monoisotopic mass257.946228 Da
  • ChemSpider ID2054256

More details:

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

261763-17-1 [RN]
3-Chlor-4-(trifluormethoxy)benzoylchlorid [German] [ACD/IUPAC Name]
3-Chloro-4-(trifluoromethoxy)benzoyl chloride [ACD/IUPAC Name]
Benzoyl chloride, 3-chloro-4-(trifluoromethoxy)- [ACD/Index Name]
Chlorure de 3-chloro-4-(trifluorométhoxy)benzoyle [French] [ACD/IUPAC Name]
GVR CG DOXFFF [WLN]
3-CHLORO-4-(TRIFLUOROMETHOXY)BENZOYLCHLORIDE
97%
BENZOYL CHLORIDE,3-CHLORO-4-(TRIFLUOROMETHOXY)-
JS-4148

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

MFCD01631558 [DBID]
ZINC02382248 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 248.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 99.7±15.1 °C
Index of Refraction: 1.489
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 487.18
ACD/KOC (pH 5.5): 2920.47
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 487.18
ACD/KOC (pH 7.4): 2920.47
Polar Surface Area: 26 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 168.2±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0111  (Modified Grain method)
    Subcooled liquid VP: 0.021 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):  44.95
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.662 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 :   4.54E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.416E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -2.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0533
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8491  (months      )
   Biowin4 (Primary Survey Model) :   3.1114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2198
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3255
 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):  2.8 Pa (0.021 mm Hg)
  Log Koa (Koawin est  ): 5.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  1.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-005 
       Mackay model           :  8.57E-005 
       Octanol/air (Koa) model:  1.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7235 E-12 cm3/molecule-sec
      Half-Life =     1.869 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.22E-005 (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 = 1.708 (BCF = 51.08)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       22.4  hours
    Half-Life from Model Lake :      379.3  hours   (15.8 days)

 Removal In Wastewater Treatment:
    Total removal:               9.13  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.74  percent
    Total to Air:                2.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            44.9         1000       
   Water     13.6            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.464           1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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