ChemSpider 2D Image | 3-Bromo-1-benzofuran | C8H5BrO

3-Bromo-1-benzofuran

  • Molecular FormulaC8H5BrO
  • Average mass197.029 Da
  • Monoisotopic mass195.952377 Da
  • ChemSpider ID555938

More details:

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

3-Brom-1-benzofuran [German] [ACD/IUPAC Name]
3-Bromo-1-benzofuran [ACD/IUPAC Name]
3-Bromo-1-benzofurane [French] [ACD/IUPAC Name]
59214-70-9 [RN]
Benzofuran, 3-bromo- [ACD/Index Name]
MFCD01029425 [MDL number]
[59214-70-9] [RN]
3-Brombenzofuran
3-Bromo-1-benzo[b]furan
3-bromo-1-benzofuran(wx637107)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC00054769 [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: 233.8±13.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.1±3.0 kJ/mol
    Flash Point: 95.2±19.8 °C
    Index of Refraction: 1.639
    Molar Refractivity: 44.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 206.26
    ACD/KOC (pH 5.5): 1578.56
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 206.26
    ACD/KOC (pH 7.4): 1578.56
    Polar Surface Area: 13 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 122.5±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0176  (Modified Grain method)
    Subcooled liquid VP: 0.0295 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):  53.46
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.535E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -2.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5434
   Biowin2 (Non-Linear Model)     :   0.1874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3338
   Biowin6 (MITI Non-Linear Model):   0.2574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  3.93 Pa (0.0295 mm Hg)
  Log Koa (Koawin est  ): 5.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-007 
       Octanol/air (Koa) model:  7.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-005 
       Mackay model           :  6.1E-005 
       Octanol/air (Koa) model:  6.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4806 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 1.940 (BCF = 87.12)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000209 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.365  hours
    Half-Life from Model Lake :      176.2  hours   (7.343 days)

 Removal In Wastewater Treatment:
    Total removal:              19.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.87  percent
    Total to Air:                8.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.737           10.9         1000       
   Water     12.9            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.79            8.1e+003     0          
     Persistence Time: 910 hr

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