ChemSpider 2D Image | Thioimidodicarbonic diamide | C2H5N3S2

Thioimidodicarbonic diamide

  • Molecular FormulaC2H5N3S2
  • Average mass135.211 Da
  • Monoisotopic mass134.992493 Da
  • ChemSpider ID2039482

More details:



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

208-784-8 [EINECS]
541-53-7 [RN]
Diamide dicarbonodithioimidique [French] [ACD/IUPAC Name]
Dicarbonodithioimiddiamid [German] [ACD/IUPAC Name]
Dicarbonodithioimidic diamide [ACD/IUPAC Name]
Dithioimidodicarbonic diamide [ACD/Index Name]
Thioimidodicarbonic diamide
(carbamothioylamino)methanethioamide
(CARBAMOTHIOYLAMINO)METHANIMIDOTHIOIC ACID
[(H2-N)C(S)]2-NH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

T40X2KXL53 [DBID]
AI3-14762 [DBID]
AIDS018488 [DBID]
AIDS-018488 [DBID]
CCRIS 4693 [DBID]
D3190_SIGMA [DBID]
HSDB 6047 [DBID]
NSC 7761 [DBID]
NSC7761 [DBID]
RCRA waste no. P049 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-42367]
    • Safety:

      20/21/22 Novochemy [NC-42367]
      20/21/36/37/39 Novochemy [NC-42367]
      28 Alfa Aesar A16175
      28-36/37-45 Alfa Aesar A16175
      6.1 Alfa Aesar A16175
      Danger Alfa Aesar A16175
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A16175
      GHS07; GHS09 Novochemy [NC-42367]
      H300 Alfa Aesar A16175
      H332; H403 Novochemy [NC-42367]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-42367]
      P280h-P270-P301+P310 Alfa Aesar A16175
      Very Toxic SynQuest 7167-1-25
      Warning Novochemy [NC-42367]
      Xn Novochemy [NC-42367]
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 272.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 118.3±22.6 °C
Index of Refraction: 1.773
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.95
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.81
Polar Surface Area: 128 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 121.0±3.0 dyne/cm
Molar Volume: 87.7±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) =  -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000163  (Modified Grain method)
    MP  (exp database):  181 dec deg C
    Subcooled liquid VP: 0.00686 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):  8.614e+005
       log Kow used: -1.52 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2700 mg/L (27 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  933.84 mg/L
    Wat Sol (Exper. database match) =  2700.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.366E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -6.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1035
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7920  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0635  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5632
   Biowin6 (MITI Non-Linear Model):   0.5973
 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):  0.915 Pa (0.00686 mm Hg)
  Log Koa (Koawin est  ): 5.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-006 
       Octanol/air (Koa) model:  2.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000118 
       Mackay model           :  0.000262 
       Octanol/air (Koa) model:  2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.0000 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.217
      Log Koc:  0.085 

 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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.416E+004  hours   (3923 days)
    Half-Life from Model Lake : 1.027E+006  hours   (4.28E+004 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       0.113           2.45         1000       
   Water     41.9            360          1000       
   Soil      57.9            720          1000       
   Sediment  0.0766          3.24e+003    0          
     Persistence Time: 473 hr




                    

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