ChemSpider 2D Image | 7-Bromo-2,3-dihydro-1-benzofuran | C8H7BrO

7-Bromo-2,3-dihydro-1-benzofuran

  • Molecular FormulaC8H7BrO
  • Average mass199.045 Da
  • Monoisotopic mass197.968018 Da
  • ChemSpider ID11470889

More details:






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

7-Brom-2,3-dihydro-1-benzofuran [German] [ACD/IUPAC Name]
7-Bromo-2,3-dihydro-1-benzofuran [ACD/IUPAC Name]
7-Bromo-2,3-dihydro-1-benzofurane [French] [ACD/IUPAC Name]
Benzofuran, 7-bromo-2,3-dihydro- [ACD/Index Name]
206347-30-0 [RN]
71969-20-5 [RN]
7-Bromo-2,3-dihydrobenzo[b]furan
7-bromo-2,3-dihydrobenzofuran
7-Bromo-2,3-dihydro-benzofuran
BR-49553
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 254.4±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 100.7±25.4 °C
Index of Refraction: 1.602
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.03
ACD/KOC (pH 5.5): 1032.80
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.03
ACD/KOC (pH 7.4): 1032.80
Polar Surface Area: 9 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 125.8±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.04  (Modified Grain method)
    Subcooled liquid VP: 0.053 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):  55.37
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-005  atm-m3/mole
   Group Method:   2.34E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -2.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7290
   Biowin2 (Non-Linear Model)     :   0.7908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4707
   Biowin6 (MITI Non-Linear Model):   0.5191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4860
 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):  7.07 Pa (0.053 mm Hg)
  Log Koa (Koawin est  ): 5.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-007 
       Octanol/air (Koa) model:  2.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-005 
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  1.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0861 E-12 cm3/molecule-sec
      Half-Life =     0.759 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.112 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  374.6
      Log Koc:  2.574 

 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 = 1.917 (BCF = 82.62)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.000234 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4.97  hours
    Half-Life from Model Lake :      172.5  hours   (7.188 days)

 Removal In Wastewater Treatment:
    Total removal:              19.46  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    10.26  percent
    Total to Air:                9.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            18.2         1000       
   Water     12.8            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.731           8.1e+003     0          
     Persistence Time: 898 hr




                    

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