ChemSpider 2D Image | Pentafluoromethylbenzene | C7H3F5

Pentafluoromethylbenzene

  • Molecular FormulaC7H3F5
  • Average mass182.091 Da
  • Monoisotopic mass182.015488 Da
  • ChemSpider ID21168888

More details:

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

1,2,3,4,5-Pentafluor-6-methylbenzol [German] [ACD/IUPAC Name]
1,2,3,4,5-Pentafluoro-6-methylbenzene [ACD/IUPAC Name]
1,2,3,4,5-Pentafluoro-6-méthylbenzène [French] [ACD/IUPAC Name]
2,3,4,5,6-PENTAFLUOROTOLUENE
212-233-7 [EINECS]
771-56-2 [RN]
Benzene, 1,2,3,4,5-pentafluoro-6-methyl- [ACD/Index Name]
Pentafluoromethylbenzene
(Methylpentafluorobenzene)
[771-56-2] [RN]
More...

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

MFCD00000298 [DBID]
103977_ALDRICH [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: 117.2±35.0 °C at 760 mmHg
Vapour Pressure: 21.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.8±0.0 kJ/mol
Flash Point: 34.4±0.0 °C
Index of Refraction: 1.405
Molar Refractivity: 31.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.61
ACD/KOC (pH 5.5): 798.61
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.61
ACD/KOC (pH 7.4): 798.61
Polar Surface Area: 0 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 126.8±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  98.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -29.8 deg C
    BP  (exp database):  117.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.76
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  460.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-002  atm-m3/mole
   Group Method:   1.02E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.260E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -0.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.3344
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6872  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2988
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4643
 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):  2.17E+003 Pa (16.3 mm Hg)
  Log Koa (Koawin est  ): 3.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-009 
       Octanol/air (Koa) model:  1.61E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-008 
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  1.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6712 E-12 cm3/molecule-sec
      Half-Life =    15.935 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 2.028 (BCF = 106.6)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.02 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.378  hours
    Half-Life from Model Lake :      128.2  hours   (5.341 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.76  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.45  percent
    Total to Air:               92.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.7            382          1000       
   Water     50.3            4.32e+003    1000       
   Soil      1.9             8.64e+003    1000       
   Sediment  6.11            3.89e+004    0          
     Persistence Time: 181 hr

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