ChemSpider 2D Image | 6-(Bromomethyl)-1,2,3-trifluorobenzene | C8H6BrF3

6-(Bromomethyl)-1,2,3-trifluorobenzene

  • Molecular FormulaC8H6BrF3
  • Average mass239.032 Da
  • Monoisotopic mass237.960495 Da
  • ChemSpider ID13333702

More details:

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

1-(2-Bromethyl)-2,3,4-trifluorbenzol [German] [ACD/IUPAC Name]
1-(2-Bromoethyl)-2,3,4-trifluorobenzene [ACD/IUPAC Name]
1-(2-Bromoéthyl)-2,3,4-trifluorobenzène [French] [ACD/IUPAC Name]
6-(Bromomethyl)-1,2,3-trifluorobenzene
887586-25-6 [RN]
Benzene, 1-(2-bromoethyl)-2,3,4-trifluoro- [ACD/Index Name]
FC1=C(F)C(F)=C(CCBr)C=C1
MFCD09029220

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

MFCD00061233 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 206.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.4±3.0 kJ/mol
    Flash Point: 89.5±21.8 °C
    Index of Refraction: 1.500
    Molar Refractivity: 43.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 225.29
    ACD/KOC (pH 5.5): 1681.49
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 225.29
    ACD/KOC (pH 7.4): 1681.49
    Polar Surface Area: 0 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 148.1±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.329  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.93
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.181 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-003  atm-m3/mole
   Group Method:   3.79E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.467E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -1.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7877
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4042  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1600
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9085
 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):  40.3 Pa (0.302 mm Hg)
  Log Koa (Koawin est  ): 5.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E-008 
       Octanol/air (Koa) model:  3.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.69E-006 
       Mackay model           :  5.96E-006 
       Octanol/air (Koa) model:  3.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0094 E-12 cm3/molecule-sec
      Half-Life =     5.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4316
      Log Koc:  3.635 

 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 = 2.362 (BCF = 229.9)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.00379 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.817  hours
    Half-Life from Model Lake :      149.5  hours   (6.227 days)

 Removal In Wastewater Treatment:
    Total removal:              68.13  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    22.04  percent
    Total to Air:               45.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.28            128          1000       
   Water     6.27            4.32e+003    1000       
   Soil      87.9            8.64e+003    1000       
   Sediment  2.55            3.89e+004    0          
     Persistence Time: 1.54e+003 hr

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