ChemSpider 2D Image | 2,2'-(1,2-Ethynediyl)bis(5-aminobenzenesulfonic acid) | C14H12N2O6S2

2,2'-(1,2-Ethynediyl)bis(5-aminobenzenesulfonic acid)

  • Molecular FormulaC14H12N2O6S2
  • Average mass368.385 Da
  • Monoisotopic mass368.013672 Da
  • ChemSpider ID2030358

More details:

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

2,2'-(1,2-Ethindiyl)bis(5-aminobenzolsulfonsäure) [German] [ACD/IUPAC Name]
2,2'-(1,2-Ethynediyl)bis(5-aminobenzenesulfonic acid) [ACD/IUPAC Name]
Acide 2,2'-(1,2-éthynediyl)bis(5-aminobenzènesulfonique) [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 2,2'-(1,2-ethynediyl)bis[5-amino- [ACD/Index Name]
50567-77-6 [RN]
5-amino-2-[2-(4-amino-2-sulfophenyl)ethynyl]benzene-1-sulfonic acid
5-amino-2-[2-(4-amino-2-sulfophenyl)ethynyl]benzenesulfonic acid
6,6'-(ethyne-1,2-diyl)bis(3-aminobenzenesulfonic acid)
6,6'-(ethyne-1,2-diyl)bis(3-aminobenzenesulfonic-acid)
AC1MCP4T
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.784
    Molar Refractivity: 86.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -1.77
    ACD/LogD (pH 5.5): -6.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 178 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 119.6±5.0 dyne/cm
    Molar Volume: 205.8±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) =  -1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-019  (Modified Grain method)
    Subcooled liquid VP: 5.16E-016 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):  2072
       log Kow used: -1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.59E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.572E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.92  (KowWin est)
  Log Kaw used:  -22.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3429
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6056
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0458
 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):  6.88E-014 Pa (5.16E-016 mm Hg)
  Log Koa (Koawin est  ): 20.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E+007 
       Octanol/air (Koa) model:  4.54E+007 
   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 =  51.3585 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.499 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   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    :  4845
      Log Koc:  3.685 

 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: -1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.067E+020  hours   (2.945E+019 days)
    Half-Life from Model Lake :  7.71E+021  hours   (3.212E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.95e-008       4.64         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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