ChemSpider 2D Image | 2,3,4-TRIFLUOROBENZOTRIFLUORIDE | C7H2F6

2,3,4-TRIFLUOROBENZOTRIFLUORIDE

  • Molecular FormulaC7H2F6
  • Average mass200.081 Da
  • Monoisotopic mass200.006073 Da
  • ChemSpider ID2015783

More details:

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

1,2,3-Trifluor-4-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1,2,3-Trifluoro-4-(trifluoromethyl)benzene [ACD/IUPAC Name]
1,2,3-Trifluoro-4-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
1,2,3-Trifluoro-4-trifluoromethylbenzene
2,3,4-TRIFLUOROBENZOTRIFLUORIDE
393-01-1 [RN]
Benzene, 1,2,3-trifluoro-4-(trifluoromethyl)- [ACD/Index Name]
1,2,3-Trifluoro-4-(trifluoromethyl)benzene, α,α,α,2,3,4-Hexafluorotoluene, 1H,2H-Hexafluorotoluene
1,2,3-Trifluoro-4-(trifluoromethyl)benzene; α,α,α,2,3,4-Hexafluorotoluene; 1H,2H-Hexafluorotoluene
2,3,4-trifluoro-1-(trifluoromethyl)benzene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 110.4±35.0 °C at 760 mmHg
Vapour Pressure: 28.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.5±3.0 kJ/mol
Flash Point: 22.6±17.9 °C
Index of Refraction: 1.377
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.41
ACD/KOC (pH 5.5): 1048.20
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.41
ACD/KOC (pH 7.4): 1048.20
Polar Surface Area: 0 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 19.8±3.0 dyne/cm
Molar Volume: 135.6±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  51.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  40.06
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.371E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  0.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.2981
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0232  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2376
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  6.53E+003 Pa (49 mm Hg)
  Log Koa (Koawin est  ): 3.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-010 
       Octanol/air (Koa) model:  2.93E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-008 
       Mackay model           :  3.67E-008 
       Octanol/air (Koa) model:  2.34E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2076 E-12 cm3/molecule-sec
      Half-Life =    51.530 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.67E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5336
      Log Koc:  3.727 

 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 = 2.039 (BCF = 109.4)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.0744 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.455  hours
    Half-Life from Model Lake :      134.5  hours   (5.603 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.83  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.97  percent
    Total to Air:               88.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       37.1            1.24e+003    1000       
   Water     40.2            4.32e+003    1000       
   Soil      17.6            8.64e+003    1000       
   Sediment  5.17            3.89e+004    0          
     Persistence Time: 227 hr

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