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Search term: 2941-58-4 (Found by approved synonym)
ChemSpider 2D Image | 2-Bromo-6-methoxybenzothiazole | C8H6BrNOS

2-Bromo-6-methoxybenzothiazole

  • Molecular FormulaC8H6BrNOS
  • Average mass244.108 Da
  • Monoisotopic mass242.935333 Da
  • ChemSpider ID9393819

More details:

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

2941-58-4 [RN]
2-Brom-6-methoxy-1,3-benzothiazol [German] [ACD/IUPAC Name]
2-Bromo-6-methoxy-1,3-benzothiazole [ACD/IUPAC Name]
2-Bromo-6-méthoxy-1,3-benzothiazole [French] [ACD/IUPAC Name]
2-Bromo-6-methoxybenzothiazole
Benzothiazole, 2-bromo-6-methoxy- [ACD/Index Name]
[2941-58-4] [RN]
2-bromo-6-(methyloxy)-1,3-benzothiazole
2-Bromo-6-Methoxy Benzothiazole
2-Bromo-6-Methoxy Benzothiazole (en)
More...

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

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. 201082
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. 201082

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

Density: 1.7±0.1 g/cm3
Boiling Point: 335.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.6±3.0 kJ/mol
Flash Point: 156.6±25.7 °C
Index of Refraction: 1.674
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.05
ACD/KOC (pH 5.5): 886.08
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.06
ACD/KOC (pH 7.4): 886.09
Polar Surface Area: 50 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 146.4±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000628 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):  53.09
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.336E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -6.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6529
   Biowin2 (Non-Linear Model)     :   0.5282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4656  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3730
   Biowin6 (MITI Non-Linear Model):   0.2114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  0.0837 Pa (0.000628 mm Hg)
  Log Koa (Koawin est  ): 9.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-005 
       Octanol/air (Koa) model:  0.00094 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.0699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0133 E-12 cm3/molecule-sec
      Half-Life =     1.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1148
      Log Koc:  3.060 

 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 = 1.718 (BCF = 52.21)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+005  hours   (4326 days)
    Half-Life from Model Lake : 1.133E+006  hours   (4.72E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0613          25.6         1000       
   Water     12.8            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.401           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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