ChemSpider 2D Image | Dimethyl 4,4'-disulfanediyldibenzoate | C16H14O4S2

Dimethyl 4,4'-disulfanediyldibenzoate

  • Molecular FormulaC16H14O4S2
  • Average mass334.410 Da
  • Monoisotopic mass334.033356 Da
  • ChemSpider ID2718129

More details:

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

35190-68-2 [RN]
4,4'-Disulfanediyldibenzoate de diméthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-dithiobis-, dimethyl ester [ACD/Index Name]
Dimethyl 4,4'-disulfanediyldibenzoate [ACD/IUPAC Name]
Dimethyl-4,4'-disulfandiyldibenzoat [German] [ACD/IUPAC Name]
METHYL 4-{[4-(METHOXYCARBONYL)PHENYL]DISULFANYL}BENZOATE
[35190-68-2] [RN]
4,4’-Dithiobisbenzoic Acid Dimethyl Ester
4,4'-Dithiobisbenzoic acid 1,1'-dimethyl ester
4,4-dithiobisbenzoic acid dimethyl ester
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 458.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 224.9±12.6 °C
    Index of Refraction: 1.639
    Molar Refractivity: 89.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1638.97
    ACD/KOC (pH 5.5): 6959.67
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1638.97
    ACD/KOC (pH 7.4): 6959.67
    Polar Surface Area: 103 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 58.7±5.0 dyne/cm
    Molar Volume: 249.2±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-007  (Modified Grain method)
    Subcooled liquid VP: 2.83E-006 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):  3.086
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6494 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.431E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9367
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4713
   Biowin6 (MITI Non-Linear Model):   0.2251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2572
 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):  0.000377 Pa (2.83E-006 mm Hg)
  Log Koa (Koawin est  ): 11.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00795 
       Octanol/air (Koa) model:  0.0285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.223 
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  0.695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.5126 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4573
      Log Koc:  3.660 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.362 (BCF = 230.3)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.327E+005  hours   (2.219E+004 days)
    Half-Life from Model Lake : 5.811E+006  hours   (2.421E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.0135          1.1          1000       
   Water     12.7            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  2.86            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement