ChemSpider 2D Image | 4-[({4-[(Methoxycarbonyl)amino]phenyl}sulfonyl)amino]benzoic acid | C15H14N2O6S

4-[({4-[(Methoxycarbonyl)amino]phenyl}sulfonyl)amino]benzoic acid

  • Molecular FormulaC15H14N2O6S
  • Average mass350.346 Da
  • Monoisotopic mass350.057251 Da
  • ChemSpider ID728651

More details:

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

4-[({4-[(Methoxycarbonyl)amino]phenyl}sulfonyl)amino]benzoesäure [German] [ACD/IUPAC Name]
4-[({4-[(Methoxycarbonyl)amino]phenyl}sulfonyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 4-[({4-[(méthoxycarbonyl)amino]phényl}sulfonyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[4-[(methoxycarbonyl)amino]phenyl]sulfonyl]amino]- [ACD/Index Name]
325476-15-1 [RN]
4-((4-((methoxycarbonyl)amino)phenyl)sulfonamido)benzoic acid
4-(4-((methoxycarbonyl)amino)phenylsulfonamido)benzoic acid
4-(4-Methoxycarbonylamino-benzenesulfonylamino)-benzoic acid
4-[[4-(methoxycarbonylamino)phenyl]sulfonylamino]benzoic acid
4-{4-[(METHOXYCARBONYL)AMINO]BENZENESULFONAMIDO}BENZOIC ACID

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

BAS 00288217 [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: 1.659
    Molar Refractivity: 85.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 1.71
    ACD/KOC (pH 5.5): 19.82
    ACD/LogD (pH 7.4): -0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 130 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 74.8±3.0 dyne/cm
    Molar Volume: 230.5±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-011  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  70.73
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.444E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -15.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8372
   Biowin2 (Non-Linear Model)     :   0.8124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5436  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0695
   Biowin6 (MITI Non-Linear Model):   0.0231
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2586
 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):  7.09E-007 Pa (5.32E-009 mm Hg)
  Log Koa (Koawin est  ): 17.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23 
       Octanol/air (Koa) model:  5.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0879 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.5
      Log Koc:  2.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.101E-003  L/mol-sec
  Kb Half-Life at pH 8:      19.952  years  
  Kb Half-Life at pH 7:     199.523  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.768E+013  hours   (2.403E+012 days)
    Half-Life from Model Lake : 6.292E+014  hours   (2.622E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       4.16e-008       9.84         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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