ChemSpider 2D Image | bis(2,5-Dimethyl-3-furyl) disulfide | C12H14O2S2

bis(2,5-Dimethyl-3-furyl) disulfide

  • Molecular FormulaC12H14O2S2
  • Average mass254.368 Da
  • Monoisotopic mass254.043518 Da
  • ChemSpider ID557342

More details:






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

249-093-1 [EINECS]
28588-73-0 [RN]
3,3'-Disulfandiylbis(2,5-dimethylfuran) [German] [ACD/IUPAC Name]
3,3'-Disulfanediylbis(2,5-dimethylfuran) [ACD/IUPAC Name]
3,3'-Disulfanediylbis(2,5-diméthylfurane) [French] [ACD/IUPAC Name]
3,3'-Dithiobis(2,5-dimethylfuran)
bis(2,5-Dimethyl-3-furyl) disulfide
Furan, 3,3'-dithiobis(2,5-dimethyl-
Furan, 3,3'-dithiobis[2,5-dimethyl- [ACD/Index Name]
Furan, 3,3'-dithiobis[2,5-dimethyl]-
More...

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

Y4J0329QJ8 [DBID]
FEMA No. 3476 [DBID]
UNII:Y4J0329QJ8 [DBID]
UNII-Y4J0329QJ8 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 305.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 138.5±27.9 °C
Index of Refraction: 1.602
Molar Refractivity: 70.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1116.99
ACD/KOC (pH 5.5): 5289.23
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1116.99
ACD/KOC (pH 7.4): 5289.23
Polar Surface Area: 77 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 206.8±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000191 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):  0.7564
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -2.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8451
   Biowin2 (Non-Linear Model)     :   0.8462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1377
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8419
 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):  0.0255 Pa (0.000191 mm Hg)
  Log Koa (Koawin est  ): 7.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  1.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00424 
       Mackay model           :  0.00934 
       Octanol/air (Koa) model:  0.00117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 425.5440 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.097 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.39E+004
      Log Koc:  4.642 

 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 = 3.331 (BCF = 2144)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.67  hours
    Half-Life from Model Lake :      293.8  hours   (12.24 days)

 Removal In Wastewater Treatment:
    Total removal:              84.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.99  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0234          0.603        1000       
   Water     8.51            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  32.4            8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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