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Search term: 123266-59-1 (Found by approved synonym)
ChemSpider 2D Image | 5,7-Dibromo-2,3-dihydro-1-benzofuran | C8H6Br2O

5,7-Dibromo-2,3-dihydro-1-benzofuran

  • Molecular FormulaC8H6Br2O
  • Average mass277.941 Da
  • Monoisotopic mass275.878540 Da
  • ChemSpider ID2059371

More details:

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

123266-59-1 [RN]
5,7-Dibrom-2,3-dihydro-1-benzofuran [German] [ACD/IUPAC Name]
5,7-Dibromo-2,3-dihydro-1-benzofuran [ACD/IUPAC Name]
5,7-Dibromo-2,3-dihydro-1-benzofurane [French] [ACD/IUPAC Name]
5,7-Dibromo-2,3-dihydrobenzo[b]furan
Benzofuran, 5,7-dibromo-2,3-dihydro- [ACD/Index Name]
T56 BOT&J GE IE [WLN]
[123266-59-1] [RN]
5,7-bis(bromanyl)-2,3-dihydro-1-benzofuran
5,7-dibromo-2,3-dihydro-1-benzo[b]furan
More...

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

ZINC04286783 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 307.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 123.6±26.4 °C
Index of Refraction: 1.635
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 472.39
ACD/KOC (pH 5.5): 2856.71
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 472.39
ACD/KOC (pH 7.4): 2856.71
Polar Surface Area: 9 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 141.9±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    Subcooled liquid VP: 0.00519 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):  81.31
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1901.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.376E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -2.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1755
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1321
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9099
 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):  0.692 Pa (0.00519 mm Hg)
  Log Koa (Koawin est  ): 4.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-006 
       Octanol/air (Koa) model:  2.39E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  1.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.4997 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.388 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.710000 E-17 cm3/molecule-sec
      Half-Life =     0.309 Days (at 7E11 mol/cm3)
      Half-Life =      7.413 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.05
      Log Koc:  1.945 

 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 = 1.380 (BCF = 23.96)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000126 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.448  hours
    Half-Life from Model Lake :      242.9  hours   (10.12 days)

 Removal In Wastewater Treatment:
    Total removal:               9.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.56  percent
    Total to Air:                5.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.193           2.02         1000       
   Water     18.3            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.22            8.1e+003     0          
     Persistence Time: 759 hr

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