ChemSpider 2D Image | 1-Fluoro-3-(trifluoromethyl)benzene | C7H4F4

1-Fluoro-3-(trifluoromethyl)benzene

  • Molecular FormulaC7H4F4
  • Average mass164.100 Da
  • Monoisotopic mass164.024918 Da
  • ChemSpider ID13875325

More details:






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

1-Fluor-3-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-Fluoro-3-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-Fluoro-3-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
206-933-1 [EINECS]
3-Fluoro(trifluoromethyl)benzene
3-Fluorobenzotrifluoride
401-80-9 [RN]
Benzene, 1-fluoro-3-(trifluoromethyl)- [ACD/Index Name]
FXFFR CF [WLN]
More...

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

MFCD00000382 [DBID]
219371_ALDRICH [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 103.4±35.0 °C at 760 mmHg
Vapour Pressure: 37.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 7.2±0.0 °C
Index of Refraction: 1.406
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: 2.68
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.18
ACD/KOC (pH 5.5): 773.80
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.18
ACD/KOC (pH 7.4): 773.80
Polar Surface Area: 0 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 20.8±3.0 dyne/cm
Molar Volume: 127.2±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  103.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  35.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -81.5 deg C
    BP  (exp database):  101.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  132.1
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.737E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  0.349  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6610
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9166  (months      )
   Biowin4 (Primary Survey Model) :   3.3500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3263
   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):  4.44E+003 Pa (33.3 mm Hg)
  Log Koa (Koawin est  ): 2.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E-010 
       Octanol/air (Koa) model:  1.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.44E-008 
       Mackay model           :  5.41E-008 
       Octanol/air (Koa) model:  1.27E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3696 E-12 cm3/molecule-sec
      Half-Life =    28.939 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.92E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1912
      Log Koc:  3.282 

 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 = 1.730 (BCF = 53.76)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.0546 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.321  hours
    Half-Life from Model Lake :      121.8  hours   (5.076 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.59  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.64  percent
    Total to Air:               91.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       42              695          1000       
   Water     44.6            1.44e+003    1000       
   Soil      11.7            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 188 hr




                    

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