ChemSpider 2D Image | 5-Bromo-1,3-benzothiazol-2(3H)-one | C7H4BrNOS

5-Bromo-1,3-benzothiazol-2(3H)-one

  • Molecular FormulaC7H4BrNOS
  • Average mass230.082 Da
  • Monoisotopic mass228.919693 Da
  • ChemSpider ID2079986

More details:

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

199475-45-1 [RN]
2(3H)-Benzothiazolone, 5-bromo- [ACD/Index Name]
5-Brom-1,3-benzothiazol-2(3H)-on [German] [ACD/IUPAC Name]
5-Bromo-1,3-benzothiazol-2(3H)-one [ACD/IUPAC Name]
5-Bromo-1,3-benzothiazol-2(3H)-one [French] [ACD/IUPAC Name]
5-bromo-2,3-dihydro-1,3-benzothiazol-2-one
[199475-45-1] [RN]
5-bromo-2(3H)-benzothiazolone
5-bromo-3H-1,3-benzothiazol-2-one
5-Bromobenzo[d]thiazol-2(3H)-one
More...

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

ZINC01046989 [DBID]
  • Miscellaneous

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. 203144
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. 203144

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.51
ACD/KOC (pH 5.5): 761.63
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.02
ACD/KOC (pH 7.4): 756.63
Polar Surface Area: 54 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 126.7±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-006  (Modified Grain method)
    Subcooled liquid VP: 3.77E-005 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):  1283
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6718.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.554E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -4.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6714
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0995
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9746
 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):  0.00503 Pa (3.77E-005 mm Hg)
  Log Koa (Koawin est  ): 6.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000597 
       Octanol/air (Koa) model:  4.65E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0211 
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  3.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.2765 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.347 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.288400 E-17 cm3/molecule-sec
      Half-Life =     3.974 Days (at 7E11 mol/cm3)
      Half-Life =     95.367 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.5
      Log Koc:  2.051 

 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 = 0.539 (BCF = 3.463)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1690  hours   (70.41 days)
    Half-Life from Model Lake : 1.856E+004  hours   (773.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.186           2.62         1000       
   Water     39.3            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 695 hr

Click to predict properties on the Chemicalize site


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