Found 1 result

Search term: BWCBGYFBSVPRLL-UHFFFAOYSA-N (Found by synonym)
ChemSpider 2D Image | 3-bromo-1??-benzothiophene-1,1-dione | C8H5BrO2S

3-bromo-1??-benzothiophene-1,1-dione

  • Molecular FormulaC8H5BrO2S
  • Average mass245.093 Da
  • Monoisotopic mass243.919357 Da
  • ChemSpider ID88075

More details:

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

1,1-Dioxyde de 3-bromo-1-benzothiophène [French] [ACD/IUPAC Name]
16957-97-4 [RN]
3-Brom-1-benzothiophen-1,1-dioxid [German] [ACD/IUPAC Name]
3-bromo-1??-benzothiophene-1,1-dione
3-Bromo-1-benzothiophene 1,1-dioxide [ACD/IUPAC Name]
3-Bromo-benzo(b)thiophene-1,1-dioxide
3-Bromo-benzo[b]thiophene 1,1-dioxide
Benzo[b]thiophene, 3-bromo-, 1,1-dioxide [ACD/Index Name]
1,1-dioxide-3-bromothionaphtene
17280-49-8 [RN]
More...

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

AE-641/00796037 [DBID]
BAS 03295960 [DBID]
NSC 133589 [DBID]
NSC133589 [DBID]
ZINC00196687 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 403.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 198.1±28.7 °C
    Index of Refraction: 1.694
    Molar Refractivity: 50.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.05
    ACD/KOC (pH 5.5): 276.07
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.05
    ACD/KOC (pH 7.4): 276.07
    Polar Surface Area: 43 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 130.7±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000317 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):  2493
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3139.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.054E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -5.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5847
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1188
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7399
 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):  0.0423 Pa (0.000317 mm Hg)
  Log Koa (Koawin est  ): 6.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E-005 
       Octanol/air (Koa) model:  6.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00256 
       Mackay model           :  0.00565 
       Octanol/air (Koa) model:  5.12E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9859 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.584 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.294000 E-17 cm3/molecule-sec
      Half-Life =     3.898 Days (at 7E11 mol/cm3)
      Half-Life =     93.551 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0041 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  409.7
      Log Koc:  2.612 

 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 = 0.206 (BCF = 1.605)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6456  hours   (269 days)
    Half-Life from Model Lake : 7.057E+004  hours   (2940 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.529           9.98         1000       
   Water     44.6            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0986          8.1e+003     0          
     Persistence Time: 704 hr

    Click to predict properties on the Chemicalize site


    Advertisement