ChemSpider 2D Image | 5,5'-[1,2-Ethanediylbis(sulfanediylmethylene)]bis(2-methyl-3-furoic acid) | C16H18O6S2

5,5'-[1,2-Ethanediylbis(sulfanediylmethylene)]bis(2-methyl-3-furoic acid)

  • Molecular FormulaC16H18O6S2
  • Average mass370.440 Da
  • Monoisotopic mass370.054474 Da
  • ChemSpider ID1464194

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

3-Furancarboxylic acid, 5,5'-[1,2-ethanediylbis(thiomethylene)]bis[2-methyl- [ACD/Index Name]
5,5'-[1,2-Ethandiylbis(sulfandiylmethylen)]bis(2-methyl-3-furoesäure) [German] [ACD/IUPAC Name]
5,5'-[1,2-Ethanediylbis(sulfanediylmethylene)]bis(2-methyl-3-furoic acid) [ACD/IUPAC Name]
Acide 5,5'-[1,2-éthanediylbis(sulfanediylméthylène)]bis(2-méthyl-3-furoïque) [French] [ACD/IUPAC Name]
303065-51-2 [RN]
5-({2-[(4-carboxy-5-methyl(2-furyl))methylthio]ethylthio}methyl)-2-methylfuran -3-carboxylic acid
5-({2-[(4-carboxy-5-methyl(2-furyl))methylthio]ethylthio}methyl)-2-methylfuran-3-carboxylic acid
5,5'-(ethane-1,2-diylbis(sulfanediyl))bis(methylene)bis(2-methylfuran-3-carboxylic acid)
5,5'-[ethane-1,2-diylbis(sulfanediylmethanediyl)]bis(2-methylfuran-3-carboxylic acid)
5,5'-[Ethane-1,2-diylbis(sulfanediylmethylene)]bis(2-methyl-3-furoic acid)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04848184 [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: 585.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 307.8±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 93.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 5.12
    ACD/KOC (pH 5.5): 24.45
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 151 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 267.1±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-011  (Modified Grain method)
    Subcooled liquid VP: 4.38E-009 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):  0.6563
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58141 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 :   3.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.198E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -14.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0342
   Biowin2 (Non-Linear Model)     :   0.9770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4066  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4508
   Biowin6 (MITI Non-Linear Model):   0.1401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4701
 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):  5.84E-007 Pa (4.38E-009 mm Hg)
  Log Koa (Koawin est  ): 19.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14 
       Octanol/air (Koa) model:  5.46E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.5148 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.228 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.377E+004
      Log Koc:  4.923 

 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: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.165E+013  hours   (1.319E+012 days)
    Half-Life from Model Lake : 3.453E+014  hours   (1.439E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       7.43e-008       2.46         1000       
   Water     9.98            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  7.66            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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