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Search term: DATA_SOURCE in ('Planta Piloto de Química Fina. Universidad de Alcalá')
ChemSpider 2D Image | 2-({2-[(4-Hydroxyphenyl)amino]-2-oxoethyl}sulfamoyl)benzoic acid | C15H14N2O6S

2-({2-[(4-Hydroxyphenyl)amino]-2-oxoethyl}sulfamoyl)benzoic acid

  • Molecular FormulaC15H14N2O6S
  • Average mass350.346 Da
  • Monoisotopic mass350.057251 Da
  • ChemSpider ID8103981

More details:

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

2-({2-[(4-Hydroxyphenyl)amino]-2-oxoethyl}sulfamoyl)benzoesäure [German] [ACD/IUPAC Name]
2-({2-[(4-Hydroxyphenyl)amino]-2-oxoethyl}sulfamoyl)benzoic acid [ACD/IUPAC Name]
Acide 2-({2-[(4-hydroxyphényl)amino]-2-oxoéthyl}sulfamoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[2-[(4-hydroxyphenyl)amino]-2-oxoethyl]amino]sulfonyl]- [ACD/Index Name]
2-[[2-(4-hydroxyanilino)-2-oxo-ethyl]sulfamoyl]benzoic acid
2-{[(4-hydroxyphenylcarbamoyl)methyl]sulfamoyl}benzoic acid
775347-33-6 [RN]
Benzoicacid,2-[[[2-[(4-hydroxyphenyl)amino]-2-oxoethyl]amino]sulfonyl]-

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: 1.664
Molar Refractivity: 84.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 76.0±3.0 dyne/cm
Molar Volume: 228.5±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-015  (Modified Grain method)
    Subcooled liquid VP: 2.78E-012 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):  437.8
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.918E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -18.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0836
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3528
   Biowin6 (MITI Non-Linear Model):   0.0848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1229
 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):  3.71E-010 Pa (2.78E-012 mm Hg)
  Log Koa (Koawin est  ): 18.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+003 
       Octanol/air (Koa) model:  1.19E+006 
   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 =  24.7631 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  183.8
      Log Koc:  2.264 

 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: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.372E+017  hours   (1.405E+016 days)
    Half-Life from Model Lake : 3.678E+018  hours   (1.533E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.65e-008       10.4         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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