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Search term: 255837-15-1 (Found by approved synonym)
ChemSpider 2D Image | 2-Bromo-4'-(trifluoromethyl)biphenyl | C13H8BrF3

2-Bromo-4'-(trifluoromethyl)biphenyl

  • Molecular FormulaC13H8BrF3
  • Average mass301.102 Da
  • Monoisotopic mass299.976135 Da
  • ChemSpider ID11226094

More details:

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

1,1'-Biphenyl, 2-bromo-4'-(trifluoromethyl)- [ACD/Index Name]
255837-15-1 [RN]
2-Brom-4'-(trifluormethyl)biphenyl [German] [ACD/IUPAC Name]
2-Bromo-4'-(trifluoromethyl)biphenyl [ACD/IUPAC Name]
2-Bromo-4'-(trifluorométhyl)biphényle [French] [ACD/IUPAC Name]
[255837-15-1] [RN]
1-Bromo-2-[4-(trifluoromethyl)phenyl]benzene
2-Bromo-4'-(trifluoromethyl)-1,1'-biphenyl
2'-Bromo-4-(trifluoromethyl)-biphenyl
2-bromo-4`-(trifluoromethyl)biphenyl
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 294.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.3±3.0 kJ/mol
    Flash Point: 161.9±21.8 °C
    Index of Refraction: 1.534
    Molar Refractivity: 63.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 5.43
    ACD/BCF (pH 5.5): 7874.51
    ACD/KOC (pH 5.5): 21404.61
    ACD/LogD (pH 7.4): 5.43
    ACD/BCF (pH 7.4): 7874.51
    ACD/KOC (pH 7.4): 21404.61
    Polar Surface Area: 0 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 32.6±3.0 dyne/cm
    Molar Volume: 204.4±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0002  (Modified Grain method)
    Subcooled liquid VP: 0.000809 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1958
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.047E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -1.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0266
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8848  (months      )
   Biowin4 (Primary Survey Model) :   2.9854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1010
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.108 Pa (0.000809 mm Hg)
  Log Koa (Koawin est  ): 6.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-005 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.001 
       Mackay model           :  0.00222 
       Octanol/air (Koa) model:  0.000137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4725 E-12 cm3/molecule-sec
      Half-Life =     7.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    87.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.374E+004
      Log Koc:  4.868 

 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 = 3.620 (BCF = 4166)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.00143 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.481  hours
    Half-Life from Model Lake :      172.6  hours   (7.19 days)

 Removal In Wastewater Treatment:
    Total removal:              90.13  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    86.84  percent
    Total to Air:                2.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.41            174          1000       
   Water     3.56            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  37.4            1.3e+004     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


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