ChemSpider 2D Image | 3-(6H-Imidazo[4,5-e][2,1,3]benzothiadiazol-7-ylsulfanyl)propanoic acid | C10H8N4O2S2

3-(6H-Imidazo[4,5-e][2,1,3]benzothiadiazol-7-ylsulfanyl)propanoic acid

  • Molecular FormulaC10H8N4O2S2
  • Average mass280.326 Da
  • Monoisotopic mass280.008881 Da
  • ChemSpider ID12903148

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

3-(6H-Imidazo[4,5-e][2,1,3]benzothiadiazol-7-ylsulfanyl)propanoic acid [ACD/IUPAC Name]
3-(6H-Imidazo[4,5-e][2,1,3]benzothiadiazol-7-ylsulfanyl)propansäure [German] [ACD/IUPAC Name]
3-(8H-imidazo[4,5-e][2,1,3]benzothiadiazol-7-ylsulfanyl)propanoic acid
Acide 3-(6H-imidazo[4,5-e][2,1,3]benzothiadiazol-7-ylsulfanyl)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-(8H-imidazo[4,5-e]-2,1,3-benzothiadiazol-7-ylthio)- [ACD/Index Name]
3-((8H-imidazo[4',5':3,4]benzo[1,2-c][1,2,5]thiadiazol-7-yl)thio)propanoic acid
3-(3H-Imidazo[4,5-e][2,1,3]benzothiadiazol-7-ylsulfanyl)propanoic acid [ACD/IUPAC Name]
3-(8H-Imidazo[4,5:3,4]benzo[1,2-c][1,2,5]thiadiazol-7-ylsulfanyl)-propionic acid
3-(8H-Imidazo[4',5':3,4]benzo[1,2-c][1,2,5]thiadiazol-7-ylsulfanyl)-propionic acid
3-(8H-imidazo[4,5-e][2,1,3]benzothiadiazol-7-ylthio)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00385228 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 584.3±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 307.2±31.8 °C
    Index of Refraction: 1.812
    Molar Refractivity: 70.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): -0.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 145 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 118.3±5.0 dyne/cm
    Molar Volume: 164.1±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-012  (Modified Grain method)
    Subcooled liquid VP: 8.03E-010 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):  168.1
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6916.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.184E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -13.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6868
   Biowin2 (Non-Linear Model)     :   0.4185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9443  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1746
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8840
 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):  1.07E-007 Pa (8.03E-010 mm Hg)
  Log Koa (Koawin est  ): 15.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28 
       Octanol/air (Koa) model:  479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2365 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.72
      Log Koc:  1.588 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.586E+012  hours   (1.078E+011 days)
    Half-Life from Model Lake : 2.822E+013  hours   (1.176E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.41e-005       11           1000       
   Water     29.4            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 650 hr

    Click to predict properties on the Chemicalize site


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