ChemSpider 2D Image | 6-Bromo-1,2-benzothiazole | C7H4BrNS

6-Bromo-1,2-benzothiazole

  • Molecular FormulaC7H4BrNS
  • Average mass214.082 Da
  • Monoisotopic mass212.924774 Da
  • ChemSpider ID16000578

More details:

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

1,2-Benzisothiazole, 6-bromo- [ACD/Index Name]
6-Brom-1,2-benzothiazol [German] [ACD/IUPAC Name]
6-Bromo-1,2-benzothiazole [ACD/IUPAC Name]
6-Bromo-1,2-benzothiazole [French] [ACD/IUPAC Name]
6-Bromobenzo[d]isothiazole
877265-23-1 [RN]
"6-BROMO-1,2-BENZOTHIAZOLE"
[877265-23-1] [RN]
6-bromo-1,2-Benzisothiazole
MFCD16995924 [MDL number]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 212.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.0±3.0 kJ/mol
    Flash Point: 82.3±22.3 °C
    Index of Refraction: 1.718
    Molar Refractivity: 48.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 127.30
    ACD/KOC (pH 5.5): 1108.14
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.06
    ACD/KOC (pH 7.4): 1140.88
    Polar Surface Area: 41 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 122.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000742  (Modified Grain method)
    Subcooled liquid VP: 0.00295 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):  90.3
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.315E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -4.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5353
   Biowin2 (Non-Linear Model)     :   0.1533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2749
   Biowin6 (MITI Non-Linear Model):   0.1582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.393 Pa (0.00295 mm Hg)
  Log Koa (Koawin est  ): 7.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E-006 
       Octanol/air (Koa) model:  4.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000275 
       Mackay model           :  0.00061 
       Octanol/air (Koa) model:  0.00033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4065 E-12 cm3/molecule-sec
      Half-Life =     2.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000443 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 1.655 (BCF = 45.23)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      514.5  hours   (21.44 days)
    Half-Life from Model Lake :       5735  hours   (239 days)

 Removal In Wastewater Treatment:
    Total removal:               6.32  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.10  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            58.2         1000       
   Water     18.6            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.486           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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