ChemSpider 2D Image | 4-Methyl-3-({[5-(methylcarbamoyl)-3-thienyl]sulfonyl}amino)benzoic acid | C14H14N2O5S2

4-Methyl-3-({[5-(methylcarbamoyl)-3-thienyl]sulfonyl}amino)benzoic acid

  • Molecular FormulaC14H14N2O5S2
  • Average mass354.401 Da
  • Monoisotopic mass354.034424 Da
  • ChemSpider ID5004371

More details:

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

4-Methyl-3-({[5-(methylcarbamoyl)-3-thienyl]sulfonyl}amino)benzoesäure [German] [ACD/IUPAC Name]
4-Methyl-3-({[5-(methylcarbamoyl)-3-thienyl]sulfonyl}amino)benzoic acid [ACD/IUPAC Name]
Acide 4-méthyl-3-({[5-(méthylcarbamoyl)-3-thiényl]sulfonyl}amino)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-3-[[[5-[(methylamino)carbonyl]-3-thienyl]sulfonyl]amino]- [ACD/Index Name]
4-Methyl-3-(5-methylcarbamoyl-thiophene-3-sulfonylamino)-benzoic acid
4-methyl-3-[({5-[(methylamino)carbonyl]-3-thienyl}sulfonyl)amino]benzoic acid
4-METHYL-3-[5-(METHYLCARBAMOYL)THIOPHENE-3-SULFONAMIDO]BENZOIC ACID

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

ASN 15760570 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.77
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 237.2±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-013  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  95.26
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -15.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0205
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2444
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3947
 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):  1.43E-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 18.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  2.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8369 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.22
      Log Koc:  1.582 

 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: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.339E+014  hours   (1.808E+013 days)
    Half-Life from Model Lake : 4.734E+015  hours   (1.972E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       3.41e-007       11.2         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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