ChemSpider 2D Image | 1-(CHLOROMETHYL)-2,3,4-TRIFLUOROBENZENE | C7H4ClF3

1-(CHLOROMETHYL)-2,3,4-TRIFLUOROBENZENE

  • Molecular FormulaC7H4ClF3
  • Average mass180.555 Da
  • Monoisotopic mass179.995361 Da
  • ChemSpider ID16165622

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

1-(Chlormethyl)-2,3,4-trifluorbenzol [German] [ACD/IUPAC Name]
1-(CHLOROMETHYL)-2,3,4-TRIFLUOROBENZENE [ACD/IUPAC Name]
1-(Chlorométhyl)-2,3,4-trifluorobenzène [French] [ACD/IUPAC Name]
292621-60-4 [RN]
Benzene, 1-(chloromethyl)-2,3,4-trifluoro- [ACD/Index Name]
[292621-60-4] [RN]
1-(Chloroacetyl)-5-(2-furyl)-3-thie n-2-yl-4,5-dihydro-1H-pyrazole
2,3,4 - Trifluorobenzyl chloride
2,3,4-Trifluorobenzyl chloride
2,3,4-Trifluorobenzyl Chloride (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 177.1±35.0 °C at 760 mmHg
    Vapour Pressure: 1.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.6±3.0 kJ/mol
    Flash Point: 64.6±17.9 °C
    Index of Refraction: 1.467
    Molar Refractivity: 36.0±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.18
    ACD/KOC (pH 5.5): 773.84
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.18
    ACD/KOC (pH 7.4): 773.84
    Polar Surface Area: 0 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 30.1±3.0 dyne/cm
    Molar Volume: 129.8±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  68.93
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.95 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-003  atm-m3/mole
   Group Method:   8.88E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.446E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -0.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8798
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4062  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1889
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6232
 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):  192 Pa (1.44 mm Hg)
  Log Koa (Koawin est  ): 4.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-008 
       Octanol/air (Koa) model:  4.53E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-007 
       Mackay model           :  1.25E-006 
       Octanol/air (Koa) model:  3.62E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0254 E-12 cm3/molecule-sec
      Half-Life =    10.431 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.07E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2340
      Log Koc:  3.369 

 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 = 1.915 (BCF = 82.14)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.00888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.46  hours
    Half-Life from Model Lake :      128.6  hours   (5.358 days)

 Removal In Wastewater Treatment:
    Total removal:              78.87  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     6.84  percent
    Total to Air:               71.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.6            250          1000       
   Water     24.2            4.32e+003    1000       
   Soil      56.2            8.64e+003    1000       
   Sediment  1.99            3.89e+004    0          
     Persistence Time: 388 hr

    Click to predict properties on the Chemicalize site


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