ChemSpider 2D Image | 4-Benzoyl-3-sulfamoyl-5-(3-thienylmethoxy)benzoic acid | C19H15NO6S2

4-Benzoyl-3-sulfamoyl-5-(3-thienylmethoxy)benzoic acid

  • Molecular FormulaC19H15NO6S2
  • Average mass417.456 Da
  • Monoisotopic mass417.034088 Da
  • ChemSpider ID110645

More details:

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

4-Benzoyl-3-sulfamoyl-5-(3-thienylmethoxy)benzoesäure [German] [ACD/IUPAC Name]
4-Benzoyl-3-sulfamoyl-5-(3-thienylmethoxy)benzoic acid [ACD/IUPAC Name]
Acide 4-benzoyl-3-sulfamoyl-5-(3-thiénylméthoxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(aminosulfonyl)-4-benzoyl-5-(3-thienylmethoxy)- [ACD/Index Name]
3-(Aminosulfonyl)-4-benzoyl-5-(3-thienylmethoxy)benzoic acid
4-benzoyl-5-sulfamoyl-3-(3-thenyloxy)benzoic acid
54591-38-7 [RN]
56311-35-4 [RN]
BSTBA

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

Density: 1.5±0.1 g/cm3
Boiling Point: 732.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 396.7±35.7 °C
Index of Refraction: 1.657
Molar Refractivity: 104.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.21
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 160 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 283.2±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-014  (Modified Grain method)
    Subcooled liquid VP: 3.2E-011 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):  0.4641
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.663E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -15.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9925
   Biowin2 (Non-Linear Model)     :   0.9568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1866
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1443
 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):  4.27E-009 Pa (3.2E-011 mm Hg)
  Log Koa (Koawin est  ): 18.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  703 
       Octanol/air (Koa) model:  9.73E+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 =  32.8188 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.911 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    :  1371
      Log Koc:  3.137 

 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: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.505E+014  hours   (6.27E+012 days)
    Half-Life from Model Lake : 1.641E+015  hours   (6.84E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       3.08e-006       7.82         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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