ChemSpider 2D Image | 5-bromo-1??-benzothiophene-1,1-dione | C8H5BrO2S

5-bromo-1??-benzothiophene-1,1-dione

  • Molecular FormulaC8H5BrO2S
  • Average mass245.093 Da
  • Monoisotopic mass243.919357 Da
  • ChemSpider ID10412423

More details:

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

1,1-Dioxyde de 5-bromo-1-benzothiophène [French] [ACD/IUPAC Name]
19492-87-6 [RN]
5-Brom-1-benzothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
5-bromo-1??-benzothiophene-1,1-dione
5-Bromo-1-benzothiophene 1,1-dioxide [ACD/IUPAC Name]
Benzo[b]thiophene, 5-bromo-, 1,1-dioxide [ACD/Index Name]
5-bromo-1λ6-benzothiophene-1,1-dione
5-bromoBenzo[b]thiophene 1,1-dioxide
5-bromobenzo[b]thiophene-1,1-dioxide
5-Bromobenzothiophene 1,1-Dioxide
More...

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 413.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 203.6±28.7 °C
    Index of Refraction: 1.672
    Molar Refractivity: 50.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.37
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.27
    ACD/KOC (pH 5.5): 320.87
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.27
    ACD/KOC (pH 7.4): 320.87
    Polar Surface Area: 43 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 134.6±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00045 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):  938.8
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1400.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.442E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -4.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5205
   Biowin2 (Non-Linear Model)     :   0.1044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1868
   Biowin6 (MITI Non-Linear Model):   0.0672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4027
 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):  0.06 Pa (0.00045 mm Hg)
  Log Koa (Koawin est  ): 6.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E-005 
       Octanol/air (Koa) model:  9.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0018 
       Mackay model           :  0.00398 
       Octanol/air (Koa) model:  7.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6467 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.266 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  401.3
      Log Koc:  2.604 

 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 = 0.588 (BCF = 3.872)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3240  hours   (135 days)
    Half-Life from Model Lake : 3.548E+004  hours   (1478 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.22            3.37         1000       
   Water     37.6            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 725 hr

    Click to predict properties on the Chemicalize site


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