ChemSpider 2D Image | Dixanthogen | C6H10O2S4

Dixanthogen

  • Molecular FormulaC6H10O2S4
  • Average mass242.402 Da
  • Monoisotopic mass241.956360 Da
  • ChemSpider ID9975

More details:

Featured data source
The Merck Index Online

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

1,1'-[Disulfandiylbis(carbonothioyloxy)]diethan [German] [ACD/IUPAC Name]
1,1'-[Disulfanediylbis(carbonothioyloxy)]diethan
1,1'-[Disulfanediylbis(carbonothioyloxy)]diethane [ACD/IUPAC Name]
1,1'-[Disulfanediylbis(carbonothioyloxy)]diéthane [French] [ACD/IUPAC Name]
1,1'-{Dithiobis[(thioxomethylene)oxy]}diethane
207-944-4 [EINECS]
3,8-Dioxa-5,6-dithiadecane-4,7-dithione
502-55-6 [RN]
AULIN [Trade name]
Bisethylxanthogen
More...

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

AI3-01649 [DBID]
AIDS032874 [DBID]
AIDS-032874 [DBID]
BRN 1781595 [DBID]
Caswell No. 338 [DBID]
EPA Pesticide Chemical Code 086501 [DBID]
NSC 402561 [DBID]
NSC402561 [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: 295.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 132.6±22.6 °C
Index of Refraction: 1.636
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 456.93
ACD/KOC (pH 5.5): 2789.47
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 456.93
ACD/KOC (pH 7.4): 2789.47
Polar Surface Area: 133 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 178.2±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000194  (Modified Grain method)
    MP  (exp database):  30 deg C
    Subcooled liquid VP: 0.000215 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):  457.7
       log Kow used: 2.06 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.76 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.036 mg/L
    Wat Sol (Exper. database match) =  2.76
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6322
   Biowin2 (Non-Linear Model)     :   0.3934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0907
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  0.0287 Pa (0.000215 mm Hg)
  Log Koa (Koawin est  ): 7.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  5.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00377 
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.000459 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.3468 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.883 (BCF = 7.634)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7598  hours   (316.6 days)
    Half-Life from Model Lake : 8.301E+004  hours   (3459 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0619          1.08         1000       
   Water     29.5            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 836 hr

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