ChemSpider 2D Image | 1-Methyl-3,5-bis(trifluoromethyl)benzene | C9H6F6

1-Methyl-3,5-bis(trifluoromethyl)benzene

  • Molecular FormulaC9H6F6
  • Average mass228.134 Da
  • Monoisotopic mass228.037369 Da
  • ChemSpider ID151387

More details:

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

1-Methyl-3,5-bis(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-Methyl-3,5-bis(trifluoromethyl)benzene [ACD/IUPAC Name]
1-Méthyl-3,5-bis(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
75462-61-2 [RN]
Benzene, 1-methyl-3,5-bis(trifluoromethyl)- [ACD/Index Name]
FXFFR C1 EXFFF [WLN]
MFCD04972861 [MDL number]
[75462-61-2] [RN]
1,3-bis(trifluoromethyl)-5-methylbenzene
3,5-Bis(trifluoromethyl)-toluene

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 125.9±35.0 °C at 760 mmHg
    Vapour Pressure: 14.4±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.9±3.0 kJ/mol
    Flash Point: 29.3±17.9 °C
    Index of Refraction: 1.391
    Molar Refractivity: 41.0±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 651.01
    ACD/KOC (pH 5.5): 3593.93
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 651.01
    ACD/KOC (pH 7.4): 3593.93
    Polar Surface Area: 0 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 18.7±3.0 dyne/cm
    Molar Volume: 172.7±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.777
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.160E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  1.264  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3472
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5942  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9013  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2038
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  812 Pa (6.09 mm Hg)
  Log Koa (Koawin est  ): 3.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E-009 
       Octanol/air (Koa) model:  3.94E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-007 
       Mackay model           :  2.96E-007 
       Octanol/air (Koa) model:  3.16E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2526 E-12 cm3/molecule-sec
      Half-Life =    42.349 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.15E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.365E+004
      Log Koc:  4.135 

 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 = 2.739 (BCF = 548.3)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.449 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.543  hours
    Half-Life from Model Lake :      143.5  hours   (5.979 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.57  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    32.57  percent
    Total to Air:               66.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.3            1.02e+003    1000       
   Water     25.6            4.32e+003    1000       
   Soil      14.9            8.64e+003    1000       
   Sediment  36.2            3.89e+004    0          
     Persistence Time: 356 hr

    Click to predict properties on the Chemicalize site


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