ChemSpider 2D Image | Dibromo BTD | C6H2Br2N2S

Dibromo BTD

  • Molecular FormulaC6H2Br2N2S
  • Average mass293.966 Da
  • Monoisotopic mass291.830536 Da
  • ChemSpider ID544087

More details:

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

15155-41-6 [RN]
2,1,3-Benzothiadiazole, 4,7-dibromo- [ACD/Index Name]
4,7-Dibrom-2,1,3-benzothiadiazol [German] [ACD/IUPAC Name]
4,7-Dibromo-2,1,3-benzothiadiazole [ACD/IUPAC Name]
4,7-Dibromo-2,1,3-benzothiadiazole [French] [ACD/IUPAC Name]
4,7-Dibromobenzo[c]-1,2,5-thiadiazole
Benzo[c]1,2,5-thiadiazole, 4,7-dibromo-
Dibromo BTD
MFCD00658844 [MDL number]
[15155-41-6] [RN]
More...

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

AA-516/25012139 [DBID]
CCRIS 4693 [DBID]
ZINC00330012 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 326.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 151.3±22.3 °C
Index of Refraction: 1.756
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.56
ACD/KOC (pH 5.5): 1778.02
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 243.56
ACD/KOC (pH 7.4): 1778.02
Polar Surface Area: 54 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 71.6±3.0 dyne/cm
Molar Volume: 131.8±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000298 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):  28.33
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  340.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.823E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -3.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3869
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1876
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  0.0397 Pa (0.000298 mm Hg)
  Log Koa (Koawin est  ): 7.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-005 
       Octanol/air (Koa) model:  2.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00272 
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.000211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2630 E-12 cm3/molecule-sec
      Half-Life =     8.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  295.2
      Log Koc:  2.470 

 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 = 1.709 (BCF = 51.19)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      328.7  hours   (13.7 days)
    Half-Life from Model Lake :       3730  hours   (155.4 days)

 Removal In Wastewater Treatment:
    Total removal:               7.12  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.82  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             203          1000       
   Water     18.3            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  0.56            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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