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Search term: 352-67-0 (Found by approved synonym)
ChemSpider 2D Image | 1-Fluoro-4-(trifluoromethoxy)benzene | C7H4F4O

1-Fluoro-4-(trifluoromethoxy)benzene

  • Molecular FormulaC7H4F4O
  • Average mass180.100 Da
  • Monoisotopic mass180.019821 Da
  • ChemSpider ID61017

More details:

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

1-Fluor-4-(trifluormethoxy)benzol [German] [ACD/IUPAC Name]
1-Fluoro-4-(trifluoromethoxy)benzene [ACD/IUPAC Name]
1-Fluoro-4-(trifluorométhoxy)benzène [French] [ACD/IUPAC Name]
206-523-2 [EINECS]
352-67-0 [RN]
4-(Trifluoromethoxy)fluorobenzene
4-Fluorophenyl trifluoromethyl ether
Benzene, 1-fluoro-4-(trifluoromethoxy)- [ACD/Index Name]
FXFFOR DF [WLN]
p-Fluorophenyl trifluoromethyl ether
More...

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

CCRIS 4693 [DBID]
MFCD00040835 [DBID]
ZINC01847536 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 104.5±0.0 °C at 760 mmHg
Vapour Pressure: 35.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.9±3.0 kJ/mol
Flash Point: 15.6±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.15
ACD/KOC (pH 5.5): 947.89
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.15
ACD/KOC (pH 7.4): 947.89
Polar Surface Area: 9 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 134.0±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  94.06
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.746E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -0.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5367
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8231  (months      )
   Biowin4 (Primary Survey Model) :   3.4041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4739
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6324
 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):  1.35E+003 Pa (10.1 mm Hg)
  Log Koa (Koawin est  ): 4.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-009 
       Octanol/air (Koa) model:  3.56E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-008 
       Mackay model           :  1.78E-007 
       Octanol/air (Koa) model:  2.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2584 E-12 cm3/molecule-sec
      Half-Life =     1.474 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  776.3
      Log Koc:  2.890 

 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 = 1.795 (BCF = 62.34)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00293 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.638  hours
    Half-Life from Model Lake :      130.4  hours   (5.433 days)

 Removal In Wastewater Treatment:
    Total removal:              56.48  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     6.01  percent
    Total to Air:               50.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.58            35.4         1000       
   Water     18.9            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  0.847           1.3e+004     0          
     Persistence Time: 474 hr

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