ChemSpider 2D Image | 4-Oxo-4-({4-[(2-phenylethyl)sulfamoyl]phenyl}amino)butanoic acid | C18H20N2O5S

4-Oxo-4-({4-[(2-phenylethyl)sulfamoyl]phenyl}amino)butanoic acid

  • Molecular FormulaC18H20N2O5S
  • Average mass376.427 Da
  • Monoisotopic mass376.109283 Da
  • ChemSpider ID1085771

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

4-Oxo-4-({4-[(2-phenylethyl)sulfamoyl]phenyl}amino)butanoic acid [ACD/IUPAC Name]
4-Oxo-4-({4-[(2-phenylethyl)sulfamoyl]phenyl}amino)butansäure [German] [ACD/IUPAC Name]
Acide 4-oxo-4-({4-[(2-phényléthyl)sulfamoyl]phényl}amino)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[[4-[[(2-phenylethyl)amino]sulfonyl]phenyl]amino]- [ACD/Index Name]
3-({4-[(2-PHENYLETHYL)SULFAMOYL]PHENYL}CARBAMOYL)PROPANOIC ACID
3-[N-(4-{[(2-phenylethyl)amino]sulfonyl}phenyl)carbamoyl]propanoic acid
4-oxo-4-((4-(N-phenethylsulfamoyl)phenyl)amino)butanoic acid
4-oxo-4-(4-{[(2-phenylethyl)amino]sulfonyl}anilino)butanoic acid
4-oxo-4-[(4-{[(2-phenylethyl)amino]sulfonyl}phenyl)amino]butanoic acid
4-oxo-4-[4-(2-phenylethylsulfamoyl)anilino]butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42158871 [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: 1.616
    Molar Refractivity: 97.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 2.37
    ACD/KOC (pH 5.5): 33.38
    ACD/LogD (pH 7.4): -0.69
    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: 61.9±3.0 dyne/cm
    Molar Volume: 278.0±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.56  (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):  26.41
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.27 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 :   1.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.665E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -16.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0339
   Biowin2 (Non-Linear Model)     :   0.9669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6249  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8320  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0666
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2295
 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  ): 18.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  600 
       Octanol/air (Koa) model:  2.08E+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 =  23.4461 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.474 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    :  683.1
      Log Koc:  2.834 

 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: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.014E+015  hours   (4.226E+013 days)
    Half-Life from Model Lake : 1.106E+016  hours   (4.61E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       3.94e-007       10.9         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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