ChemSpider 2D Image | 4-{[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]methyl}benzoic acid | C14H11N3O4S2

4-{[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]methyl}benzoic acid

  • Molecular FormulaC14H11N3O4S2
  • Average mass349.385 Da
  • Monoisotopic mass349.019104 Da
  • ChemSpider ID584498

More details:

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

4-{[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]methyl}benzoesäure [German] [ACD/IUPAC Name]
4-{[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]methyl}benzoic acid [ACD/IUPAC Name]
Acide 4-{[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]méthyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(2,1,3-benzothiadiazol-4-ylsulfonyl)amino]methyl]- [ACD/Index Name]
4-[(Benzo[1,2,5]thiadiazole-4-sulfonylamino)-methyl]-benzoic acid
4-{[(benzo[2,3-c]1,2,5-thiadiazol-4-ylsulfonyl)amino]methyl}benzoic acid

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

A2604/0110662 [DBID]
ChemDiv1_018022 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 598.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 316.0±32.9 °C
Index of Refraction: 1.698
Molar Refractivity: 86.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 2.04
ACD/KOC (pH 5.5): 22.80
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 79.5±3.0 dyne/cm
Molar Volume: 223.3±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  188.2
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.525 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 :   5.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -12.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7581
   Biowin2 (Non-Linear Model)     :   0.6154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0515
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4263
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 14.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  66.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4968 E-12 cm3/molecule-sec
      Half-Life =     0.856 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.271 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    :  520.7
      Log Koc:  2.717 

 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: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.023E+011  hours   (8.429E+009 days)
    Half-Life from Model Lake : 2.207E+012  hours   (9.195E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       7.82e-005       20.5         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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