ChemSpider 2D Image | 4,4'-[Sulfonylbis(4,1-phenyleneimino)]bis(4-oxobutanoic acid) | C20H20N2O8S

4,4'-[Sulfonylbis(4,1-phenyleneimino)]bis(4-oxobutanoic acid)

  • Molecular FormulaC20H20N2O8S
  • Average mass448.446 Da
  • Monoisotopic mass448.094025 Da
  • ChemSpider ID363081

More details:






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

4,4'-[Sulfonylbis(4,1-phenyleneimino)]bis(4-oxobutanoic acid) [ACD/IUPAC Name]
4,4'-[Sulfonylbis(4,1-phenylenimino)]bis(4-oxobutansäure) [German] [ACD/IUPAC Name]
Acide 4,4'-[sulfonylbis(4,1-phénylèneimino)]bis(4-oxobutanoïque) [French] [ACD/IUPAC Name]
Butanoic acid, 4,4'-[sulfonylbis(4,1-phenyleneimino)]bis[4-oxo- [ACD/Index Name]
14052-68-7 [RN]
3-({4-[4-(3-CARBOXYPROPANAMIDO)BENZENESULFONYL]PHENYL}CARBAMOYL)PROPANOIC ACID
3-[N-(4-{[4-(3-carboxypropanoylamino)phenyl]sulfonyl}phenyl)carbamoyl]propanoic acid
4,4'-[sulfonylbis(benzene-4,1-diylimino)]bis(4-oxobutanoic acid)
N-{4-[4-(3-Carboxy-propionylamino)-benzenesulfonyl]-phenyl}-succinamic acid

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

A0162/0007252 [DBID]
BAS 00451496 [DBID]
NSC27270 [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: 871.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.7±3.0 kJ/mol
Flash Point: 480.8±34.3 °C
Index of Refraction: 1.643
Molar Refractivity: 108.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 76.6±3.0 dyne/cm
Molar Volume: 299.2±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  779.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-019  (Modified Grain method)
    Subcooled liquid VP: 1.16E-015 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):  128.3
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.877 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 :   5.05E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -23.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0997
   Biowin2 (Non-Linear Model)     :   0.9648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8289  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3827  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2570
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5856
 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):  1.55E-013 Pa (1.16E-015 mm Hg)
  Log Koa (Koawin est  ): 23.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+007 
       Octanol/air (Koa) model:  6.24E+010 
   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 =  13.5363 E-12 cm3/molecule-sec
      Half-Life =     0.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.482 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    :  1687
      Log Koc:  3.227 

 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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.455E+022  hours   (1.023E+021 days)
    Half-Life from Model Lake : 2.678E+023  hours   (1.116E+022 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       2.75e-009       19           1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr




                    

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