ChemSpider 2D Image | 4,5,6,7-Tetrabromo-1h,3h-Benzimidazol-2-Thione | C7H2Br4N2S

4,5,6,7-Tetrabromo-1h,3h-Benzimidazol-2-Thione

  • Molecular FormulaC7H2Br4N2S
  • Average mass465.785 Da
  • Monoisotopic mass461.667175 Da
  • ChemSpider ID8157559

More details:

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

2H-Benzimidazole-2-thione, 4,5,6,7-tetrabromo-1,3-dihydro- [ACD/Index Name]
4,5,6,7-Tetrabrom-1,3-dihydro-2H-benzimidazol-2-thion [German] [ACD/IUPAC Name]
4,5,6,7-Tetrabromo-1,3-dihydro-2H-benzimidazole-2-thione [ACD/IUPAC Name]
4,5,6,7-Tétrabromo-1,3-dihydro-2H-benzimidazole-2-thione [French] [ACD/IUPAC Name]
4,5,6,7-Tetrabromo-1h,3h-Benzimidazol-2-Thione
642076-36-6 [RN]
K22

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

Density: 2.9±0.1 g/cm3
Boiling Point: 435.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.5±31.5 °C
Index of Refraction: 1.903
Molar Refractivity: 74.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4866.70
ACD/KOC (pH 5.5): 15088.04
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2014.13
ACD/KOC (pH 7.4): 6244.32
Polar Surface Area: 56 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 111.1±5.0 dyne/cm
Molar Volume: 160.1±5.0 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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 8.58E-008 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):  210
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.38 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 :   1.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.269E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -7.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5513
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2314  (months      )
   Biowin4 (Primary Survey Model) :   3.5227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1599
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7045
 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):  1.14E-005 Pa (8.58E-008 mm Hg)
  Log Koa (Koawin est  ): 9.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.000589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.045 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5265 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.722 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.019306 E-17 cm3/molecule-sec
      Half-Life =    59.360 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.9
      Log Koc:  2.257 

 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 = 0.886 (BCF = 7.692)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.08E+006  hours   (4.5E+004 days)
    Half-Life from Model Lake : 1.178E+007  hours   (4.909E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.0588          3.44         1000       
   Water     24.6            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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