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Search term: MF = 'C_{14}H_{12}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | 3,3'-Disulfanediylbis(4-aminobenzoic acid) | C14H12N2O4S2

3,3'-Disulfanediylbis(4-aminobenzoic acid)

  • Molecular FormulaC14H12N2O4S2
  • Average mass336.386 Da
  • Monoisotopic mass336.023834 Da
  • ChemSpider ID13172093

More details:

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

3,3'-Disulfandiylbis(4-aminobenzoesäure) [German] [ACD/IUPAC Name]
3,3'-Disulfanediylbis(4-aminobenzoic acid) [ACD/IUPAC Name]
Acide 3,3'-disulfanediylbis(4-aminobenzoïque) [French] [ACD/IUPAC Name]
Benzoic acid, 3,3'-dithiobis[4-amino- [ACD/Index Name]
102449-89-8 [RN]
3,3'-dithiobis(4-aminobenzoic acid)
3,3-dithiobis(4-aminobenzoic acid)
3,3'-dithiobis(4-aminobenzoic acid)|benzoic acid, 3,3'-dithiobis[4-amino-
4-amino-3-[(2-amino-5-carboxyphenyl)disulfanyl]benzoic acid
4-amino-3-[(2-amino-5-carboxyphenyl)dithio]benzoic acid
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 605.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 320.1±31.5 °C
    Index of Refraction: 1.792
    Molar Refractivity: 87.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 1.35
    ACD/KOC (pH 5.5): 12.12
    ACD/LogD (pH 7.4): -1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 177 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 105.6±5.0 dyne/cm
    Molar Volume: 205.6±5.0 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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-010 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):  92.23
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -18.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4736
   Biowin2 (Non-Linear Model)     :   0.3236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3616  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1993
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2390
 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):  2.12E-008 Pa (1.59E-010 mm Hg)
  Log Koa (Koawin est  ): 21.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  4.26E+008 
   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 = 274.9987 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.004 Min
   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    :  4115
      Log Koc:  3.614 

 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: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.383E+017  hours   (1.826E+016 days)
    Half-Life from Model Lake : 4.781E+018  hours   (1.992E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       2.08e-010       0.933        1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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