ChemSpider 2D Image | 2,1,3-benzothiadiazole-4-carboxylic acid | C7H4N2O2S

2,1,3-benzothiadiazole-4-carboxylic acid

  • Molecular FormulaC7H4N2O2S
  • Average mass180.184 Da
  • Monoisotopic mass179.999344 Da
  • ChemSpider ID2074084

More details:

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

2,1,3-Benzothiadiazol-4-carbonsäure [German] [ACD/IUPAC Name]
2,1,3-benzothiadiazole-4-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
3529-57-5 [RN]
Acide 2,1,3-benzothiadiazole-4-carboxylique [French] [ACD/IUPAC Name]
benzo[c][1,2,5]thiadiazole-4-carboxylic acid
Benzo[c][1,2,5]thiadiazole-4-carboxylicacid
MFCD05664666 [MDL number]
[3529-57-5] [RN]
1,2,3-Benzothiadiazole-4-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
118514-40-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
SDCCGMLS-0065943.P001 [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: 391.8±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 190.7±28.4 °C
    Index of Refraction: 1.794
    Molar Refractivity: 45.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 62 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 76.5±7.0 dyne/cm
    Molar Volume: 106.7±7.0 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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-006  (Modified Grain method)
    Subcooled liquid VP: 9.29E-005 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):  4891
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5163.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.700E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -7.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8386
   Biowin2 (Non-Linear Model)     :   0.9465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8889  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5777
   Biowin6 (MITI Non-Linear Model):   0.5323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8154
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0124 Pa (9.29E-005 mm Hg)
  Log Koa (Koawin est  ): 9.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000242 
       Octanol/air (Koa) model:  0.000262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00867 
       Mackay model           :  0.019 
       Octanol/air (Koa) model:  0.0206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1119 E-12 cm3/molecule-sec
      Half-Life =     3.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+006  hours   (8.418E+004 days)
    Half-Life from Model Lake : 2.204E+007  hours   (9.183E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00855         82.5         1000       
   Water     32.4            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 625 hr

    Click to predict properties on the Chemicalize site


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