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ChemSpider 2D Image | N,N'-Dimethyldithiooxamide | C4H8N2S2

N,N'-Dimethyldithiooxamide

  • Molecular FormulaC4H8N2S2
  • Average mass148.250 Da
  • Monoisotopic mass148.012894 Da
  • ChemSpider ID1462858

More details:

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

(1Z,2Z)-N,N'-Dimethylethanebis(imidothioic acid)
120-79-6 [RN]
Ethanebis(imidothioic acid), N1,N2-dimethyl-, (1Z,2Z)-
Ethanebis(thioamide), N1,N2-dimethyl- [ACD/Index Name]
N,N'-Dimethyldithiooxamide
N,N'-Dimethylethanbis(thioamid) [German] [ACD/IUPAC Name]
N,N'-Dimethylethanebis(thioamide) [ACD/IUPAC Name]
N,N'-Diméthyléthanebis(thioamide) [French] [ACD/IUPAC Name]
N1,N2-dimethylethanedithioamide|N,N'-DIMETHYLDITHIOOXAMIDE
[120-79-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00022131 [DBID]
AI3-50067 [DBID]
BAS 00124329 [DBID]
BRN 1754611 [DBID]
NSC 44702 [DBID]
NSC44702 [DBID]
NSC57805 [DBID]
USAF MK-4 [DBID]
ZINC01676970 [DBID]
ZINC02274047 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 196.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 72.4±22.6 °C
Index of Refraction: 1.610
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.87
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.86
Polar Surface Area: 88 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 122.2±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) =  -2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0122  (Modified Grain method)
    Subcooled liquid VP: 0.0238 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):  2.125e+005
       log Kow used: -2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4539e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.05  (KowWin est)
  Log Kaw used:  -7.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0973
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7632  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0447  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5252
   Biowin6 (MITI Non-Linear Model):   0.5142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4588
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 5.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  2.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  2.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.5296 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.419
      Log Koc:  0.152 

 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: -2.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.477E+005  hours   (1.449E+004 days)
    Half-Life from Model Lake : 3.794E+006  hours   (1.581E+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       0.041           2            1000       
   Water     40.3            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0737          3.24e+003    0          
     Persistence Time: 527 hr

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