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ChemSpider 2D Image | Dithiocyano methane | C3H2N2S2

Dithiocyano methane

  • Molecular FormulaC3H2N2S2
  • Average mass130.191 Da
  • Monoisotopic mass129.965942 Da
  • ChemSpider ID21349

More details:

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

6317-18-6 [RN]
Bis(thiocyanate) de méthylène [French] [ACD/IUPAC Name]
Dithiocyano methane
Methandiylbis(thiocyanat)
methanediyl bis(thiocyanate)
Methylenbis(thiocyanat) [German] [ACD/IUPAC Name]
Methylene bis(thiocyanate) [ACD/IUPAC Name]
methylene dithiocyanate
Thiocyanic acid, methylene ester [ACD/Index Name]
[6317-18-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

105090_ALDRICH [DBID]
BRN 1743370 [DBID]
Caswell No. 565 [DBID]
CCRIS 636 [DBID]
CP 17879 [DBID]
EPA Pesticide Chemical Code 068102 [DBID]
HSDB 4497 [DBID]
NCGC00091525-01 [DBID]
NSC 40464 [DBID]
NSC40464 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Cyanide Compound; Nitrile; Ether; Pollutant; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1676

    • Safety:

      1/2-26-28-36/37/39-45-61 Alfa Aesar A10740
      25-26-34-43-50 Alfa Aesar A10740
      6.1 Alfa Aesar A10740
      Danger Alfa Aesar A10740
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A10740
      DANGER: POISON, CORROSIVE, burns eyes, skin, lungs Alfa Aesar A10740
      H301-H330-H314-H400-H317 Alfa Aesar A10740
      P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar A10740

    • Chemical Class:

      A member of the class of thiocyanates that is methane in which two of the hycrogens have been replaced by thiocyanato groups. Used as a biocide for the control of various pathogens and algae in indust rial water systems and as a fungicide for the control of surface moulds and sapstain fungi on wood. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:134614, CHEBI:134614
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 285.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 126.3±22.6 °C
Index of Refraction: 1.601
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 65.19
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.40
ACD/KOC (pH 7.4): 65.19
Polar Surface Area: 98 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 71.2±3.0 dyne/cm
Molar Volume: 92.8±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00197  (Modified Grain method)
    Subcooled liquid VP: 0.0035 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):  2.717e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -5.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.7614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3743
   Biowin6 (MITI Non-Linear Model):   0.3094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  0.467 Pa (0.0035 mm Hg)
  Log Koa (Koawin est  ): 6.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-006 
       Octanol/air (Koa) model:  9.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000232 
       Mackay model           :  0.000514 
       Octanol/air (Koa) model:  7.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8246 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000373 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.08
      Log Koc:  1.717 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.56E+004  hours   (1066 days)
    Half-Life from Model Lake : 2.793E+005  hours   (1.164E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.301           4.52         1000       
   Water     41.4            360          1000       
   Soil      58.2            720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 442 hr

Click to predict properties on the Chemicalize site


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