ChemSpider 2D Image | (2-Bromo-1-fluoroethyl)benzene | C8H8BrF

(2-Bromo-1-fluoroethyl)benzene

  • Molecular FormulaC8H8BrF
  • Average mass203.051 Da
  • Monoisotopic mass201.979340 Da
  • ChemSpider ID10332036

More details:

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

(2-Brom-1-fluorethyl)benzol [German] [ACD/IUPAC Name]
(2-Bromo-1-fluoroethyl)benzene [ACD/IUPAC Name]
(2-Bromo-1-fluoroéthyl)benzène [French] [ACD/IUPAC Name]
1786-36-3 [RN]
Benzene, (2-bromo-1-fluoroethyl)- [ACD/Index Name]
(2-Bromo-1-fluoroethyl)-benzene
(2-Bromo-1-fluoro-ethyl)benzene
(2-Bromo-1-fluoro-ethyl)-benzene
(5-Methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)methanol [ACD/IUPAC Name]
[1786-36-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 208.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.6±3.0 kJ/mol
    Flash Point: 82.5±16.6 °C
    Index of Refraction: 1.529
    Molar Refractivity: 43.7±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.59
    ACD/KOC (pH 5.5): 1023.45
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.59
    ACD/KOC (pH 7.4): 1023.45
    Polar Surface Area: 0 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 141.6±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):  205.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.274  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  71.88
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -1.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7328
   Biowin2 (Non-Linear Model)     :   0.0746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8014  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3029
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9953
 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):  33.6 Pa (0.252 mm Hg)
  Log Koa (Koawin est  ): 4.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-008 
       Octanol/air (Koa) model:  5.77E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-006 
       Mackay model           :  7.14E-006 
       Octanol/air (Koa) model:  4.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1497 E-12 cm3/molecule-sec
      Half-Life =     4.975 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1579
      Log Koc:  3.198 

 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 = 1.796 (BCF = 62.58)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.915  hours
    Half-Life from Model Lake :      140.4  hours   (5.849 days)

 Removal In Wastewater Treatment:
    Total removal:              46.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     6.48  percent
    Total to Air:               39.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.7            119          1000       
   Water     19.3            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.51            3.24e+003    0          
     Persistence Time: 342 hr

    Click to predict properties on the Chemicalize site


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