ChemSpider 2D Image | Bis(diethylcarbamoyl)disulfide | C10H20N2O2S2

Bis(diethylcarbamoyl)disulfide

  • Molecular FormulaC10H20N2O2S2
  • Average mass264.408 Da
  • Monoisotopic mass264.096619 Da
  • ChemSpider ID161444

More details:

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

Dioxiram
1,1',1'',1'''-[Disulfandiylbis(carbonylnitrilo)]tetraethan [German] [ACD/IUPAC Name]
1,1',1'',1'''-[Disulfanediylbis(carbonylnitrilo)]tetraethane [ACD/IUPAC Name]
1,1',1'',1'''-[Disulfanediylbis(carbonylnitrilo)]tetraéthane [French] [ACD/IUPAC Name]
Bis(diethylcarbamoyl)disulfide
Ethane, 1,1',1'',1'''-[dithiobis(carbonylnitrilo)]tetrakis- [ACD/Index Name]
59547-11-4 [RN]
6626-69-3 [RN]
Thioperoxydicarbonic diamide (((H2N)C(O))2S2), tetraethyl-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 349.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.4±23.2 °C
Index of Refraction: 1.537
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.84
ACD/KOC (pH 5.5): 295.42
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.84
ACD/KOC (pH 7.4): 295.42
Polar Surface Area: 91 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 230.3±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-005 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):  206.9
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -3.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6217
   Biowin2 (Non-Linear Model)     :   0.3217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1248
   Biowin6 (MITI Non-Linear Model):   0.0352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6218
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 6.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  5.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  4.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.7867 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.084 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.1
      Log Koc:  2.118 

 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 = 1.083 (BCF = 12.11)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      390.2  hours   (16.26 days)
    Half-Life from Model Lake :       4393  hours   (183.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.81  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.57  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0557          0.969        1000       
   Water     25.6            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 875 hr

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