ChemSpider 2D Image | 4-({4-[(3,4-Dimethylphenyl)sulfamoyl]phenyl}amino)-4-oxobutanoic acid | C18H20N2O5S

4-({4-[(3,4-Dimethylphenyl)sulfamoyl]phenyl}amino)-4-oxobutanoic acid

  • Molecular FormulaC18H20N2O5S
  • Average mass376.427 Da
  • Monoisotopic mass376.109283 Da
  • ChemSpider ID876623

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

4-({4-[(3,4-Dimethylphenyl)sulfamoyl]phenyl}amino)-4-oxobutanoic acid [ACD/IUPAC Name]
4-({4-[(3,4-Dimethylphenyl)sulfamoyl]phenyl}amino)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({4-[(3,4-diméthylphényl)sulfamoyl]phényl}amino)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[4-[[(3,4-dimethylphenyl)amino]sulfonyl]phenyl]amino]-4-oxo- [ACD/Index Name]
3-[N-(4-{[(3,4-dimethylphenyl)amino]sulfonyl}phenyl)carbamoyl]propanoic acid
4-((4-(N-(3,4-dimethylphenyl)sulfamoyl)phenyl)amino)-4-oxobutanoic acid
4-[(4-{[(3,4-dimethylphenyl)amino]sulfonyl}phenyl)amino]-4-oxobutanoic acid
4-[4-[(3,4-dimethylphenyl)sulfamoyl]anilino]-4-oxobutanoic acid
4-{4-[(3,4-dimethylanilino)sulfonyl]anilino}-4-oxobutanoic acid
606924-87-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42033964 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 97.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 2.86
    ACD/KOC (pH 5.5): 38.14
    ACD/LogD (pH 7.4): -0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 271.8±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-014  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  6.779
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5419 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 :   3.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.488E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -15.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9605
   Biowin2 (Non-Linear Model)     :   0.8959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7586  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1393
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9046
 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):  5E-009 Pa (3.75E-011 mm Hg)
  Log Koa (Koawin est  ): 19.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  600 
       Octanol/air (Koa) model:  3.56E+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 = 143.5550 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 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    :  715.7
      Log Koc:  2.855 

 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: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.539E+014  hours   (1.474E+013 days)
    Half-Life from Model Lake :  3.86E+015  hours   (1.609E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       1.04e-006       1.79         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.519           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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