ChemSpider 2D Image | 4,7-bis(2-bromo-5-thienyl)-2,1,3-benzothiadiazole | C14H6Br2N2S3

4,7-bis(2-bromo-5-thienyl)-2,1,3-benzothiadiazole

  • Molecular FormulaC14H6Br2N2S3
  • Average mass458.214 Da
  • Monoisotopic mass455.805969 Da
  • ChemSpider ID11378777

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

2,1,3-Benzothiadiazole, 4,7-bis(5-bromo-2-thienyl)- [ACD/Index Name]
288071-87-4 [RN]
4,7-bis(2-bromo-5-thienyl)-2,1,3-benzothiadiazole
4,7-Bis(5-brom-2-thienyl)-2,1,3-benzothiadiazol [German] [ACD/IUPAC Name]
4,7-Bis(5-bromo-2-thienyl)-2,1,3-benzothiadiazole [ACD/IUPAC Name]
4,7-Bis(5-bromo-2-thiényl)-2,1,3-benzothiadiazole [French] [ACD/IUPAC Name]
MFCD16619295 [MDL number]
[288071-87-4]
'288071-87-4
4,7-Bis(5-bromothiophen-2-yl)-2,1,3-benzothiadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.9±0.1 g/cm3
Boiling Point: 527.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 272.7±28.7 °C
Index of Refraction: 1.767
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 23034.09
ACD/KOC (pH 5.5): 46149.90
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 23034.09
ACD/KOC (pH 7.4): 46149.90
Polar Surface Area: 111 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 241.4±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.16E-009 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):  0.00554
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -6.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3087
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9146  (months      )
   Biowin4 (Primary Survey Model) :   2.8796  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2682
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  2.88E-007 Pa (2.16E-009 mm Hg)
  Log Koa (Koawin est  ): 12.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  2.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4904 E-12 cm3/molecule-sec
      Half-Life =     0.649 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.783 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.238E+005
      Log Koc:  5.093 

 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 = 4.149 (BCF = 1.409e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.347E+005  hours   (9779 days)
    Half-Life from Model Lake :  2.56E+006  hours   (1.067E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.0837          15.6         1000       
   Water     2.08            1.44e+003    1000       
   Soil      39.2            2.88e+003    1000       
   Sediment  58.6            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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