ChemSpider 2D Image | Dithiooxamide | C2H4N2S2


  • Molecular FormulaC2H4N2S2
  • Average mass120.197 Da
  • Monoisotopic mass119.981590 Da
  • ChemSpider ID2058248

More details:

Featured data source

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

Dithiooxamide [Wiki]
Ethanbis(thioamid) [German] [ACD/IUPAC Name]
Ethanebis(thioamide) [ACD/Index Name] [ACD/IUPAC Name]
Éthanebis(thioamide) [French] [ACD/IUPAC Name]
201-203-9 [EINECS]
7275-92-5 [RN]
79-40-3 [RN]

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

43800_FLUKA [DBID]
HSDB 5230 [DBID]
NSC 1893 [DBID]
NSC1893 [DBID]
ZINC03875509 [DBID]
ZINC04695122 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 252.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 106.2±22.6 °C
Index of Refraction: 1.776
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.85
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.85
Polar Surface Area: 116 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 123.4±3.0 dyne/cm
Molar Volume: 78.9±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) =  -2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00112  (Modified Grain method)
    MP  (exp database):  170 dec deg C
    VP  (exp database):  1.64E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 4.46E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.98 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  369 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  369.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.98  (KowWin est)
  Log Kaw used:  -7.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1106
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8252  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0852  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6078
   Biowin6 (MITI Non-Linear Model):   0.6959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2997
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00595 Pa (4.46E-005 mm Hg)
  Log Koa (Koawin est  ): 4.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000504 
       Octanol/air (Koa) model:  1.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0179 
       Mackay model           :  0.0388 
       Octanol/air (Koa) model:  1.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0000 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.51E+006  hours   (6.293E+004 days)
    Half-Life from Model Lake : 1.648E+007  hours   (6.865E+005 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       0.0099          6.11         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr


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