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ChemSpider 2D Image | 4,7-dithien-2-yl-2,1,3-benzothiadiazole | C14H8N2S3

4,7-dithien-2-yl-2,1,3-benzothiadiazole

  • Molecular FormulaC14H8N2S3
  • Average mass300.422 Da
  • Monoisotopic mass299.984955 Da
  • ChemSpider ID351322

More details:

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

165190-76-1 [RN]
2,1,3-Benzothiadiazole, 4,7-di-2-thienyl- [ACD/Index Name]
4,7-Di(2-thienyl)-2,1,3-benzothiadiazol [German] [ACD/IUPAC Name]
4,7-Di(2-thienyl)-2,1,3-benzothiadiazole [ACD/IUPAC Name]
4,7-Di(2-thiényl)-2,1,3-benzothiadiazole [French] [ACD/IUPAC Name]
4,7-dithien-2-yl-[2,1,3]-benzothiadiazole
4,7-dithien-2-yl-2,1,3-benzothiadiazole
[165190-76-1] [RN]
4,7-bis(thiophen-2-yl)-2,1,3-benzothiadiazole
4,7-Bis(thiophen-2-yl)benzo[c][1,2,5]thiadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NCI60_036549 [DBID]
NSC701994 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 482.1±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 235.4±16.3 °C
    Index of Refraction: 1.744
    Molar Refractivity: 84.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3708.59
    ACD/KOC (pH 5.5): 12486.30
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3708.59
    ACD/KOC (pH 7.4): 12486.30
    Polar Surface Area: 111 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 65.9±3.0 dyne/cm
    Molar Volume: 209.0±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-009  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  1.694
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.333E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -5.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6045
   Biowin2 (Non-Linear Model)     :   0.2215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1158
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  1.05E-005 Pa (7.85E-008 mm Hg)
  Log Koa (Koawin est  ): 10.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.0059 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7994 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.72E+004
      Log Koc:  4.674 

 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 = 2.778 (BCF = 600.1)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.011E+004  hours   (1255 days)
    Half-Life from Model Lake : 3.287E+005  hours   (1.369E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.158           6.14         1000       
   Water     13.6            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  10.6            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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