ChemSpider 2D Image | Thiram | C6H12N2S4


  • Molecular FormulaC6H12N2S4
  • Average mass240.433 Da
  • Monoisotopic mass239.988327 Da
  • ChemSpider ID5256

More details:

Featured data source

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

[Disulfandiylbis(carbonothioylnitrilo)]tetramethan [German] [ACD/IUPAC Name]
[Disulfanediylbis(carbonothioylnitrilo)]tetramethane [ACD/IUPAC Name]
[Disulfanediylbis(carbonothioylnitrilo)]tetraméthane [French] [ACD/IUPAC Name]
137-26-8 [RN]
205-286-2 [EINECS]

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

87940_FLUKA [DBID]
AI3-00987 [DBID]
AIDS011556 [DBID]
AIDS-011556 [DBID]
BRN 1725821 [DBID]
C11160 [DBID]
Caswell No. 856 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to yellow, crystalline solid with a characteristic odor. [Note: Commercial pesticide products may be dyed blue.] NIOSH JO1400000
      colourless or cream powder or crystals with an unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with acids, reducing agents and oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Pesticide; Amine; Cosmetic Toxin; Household Toxin; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D4542
      ORL-RAT LD50 560 mg kg-1, SKN-RBT LD50 > 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/22-36/38-43-48/22-50/53 Alfa Aesar B20063
      26-36/37-60-61 Alfa Aesar B20063
      9 Alfa Aesar B20063
      H373-H400-H410-H302-H332-H315-H319-H317 Alfa Aesar B20063
      Harmful and irritating. Possible irreversible damage risk Alfa Aesar B20063
      P260-P261-P280-P305+P351+P338-P304+P340-P501a Alfa Aesar B20063
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B20063
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B20063
      Xn,N Abblis Chemicals AB1002114
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH JO1400000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH JO1400000
    • Symptoms:

      Irritation eyes, skin, mucous membrane; dermatitis; Antabuse-like effects NIOSH JO1400000
    • Target Organs:

      Antibiotic TargetMol T0915
      Eyes, skin, respiratory system, central nervous system NIOSH JO1400000
    • Incompatibility:

      Strong oxidizers, strong acids, oxidizable materials NIOSH JO1400000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily NIOSH JO1400000
    • Exposure Limits:

      NIOSH REL : TWA 5 mg/m 3 OSHA PEL : TWA 5 mg/m 3 NIOSH JO1400000
    • Chemical Class:

      An organic disulfide that results from the formal oxidative dimerisation of <element>N</element>,<element>N</element>-dimethyldithiocarbamic acid. It is widely used as a fungicidal seed treatment. ChEBI CHEBI:9495
      An organic disulfide that results from the formal oxidative dimerisation of N,N-dimethyldithiocarbamic acid. It is widely used as a fungicidal seed treatment. ChEBI
    • Bio Activity:

      Microbiology & Virology TargetMol T0915
      Others TargetMol T0915
  • Gas Chromatography
    • Retention Index (Kovats):

      1990 (estimated with error: 89) NIST Spectra mainlib_230789, replib_266097, replib_246375
      2250 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 137268; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2207 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 137268; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 307.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.7±23.2 °C
Index of Refraction: 1.678
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.57
ACD/KOC (pH 5.5): 270.81
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.57
ACD/KOC (pH 7.4): 270.81
Polar Surface Area: 121 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 180.0±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) =  1.70
    Log Kow (Exper. database match) =  1.73
       Exper. Ref:  Tomlin,C (2003)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    MP  (exp database):  155.6 deg C
    BP  (exp database):  129 @ 20 mm Hg deg C
    VP  (exp database):  1.73E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000339 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):  9064
       log Kow used: 1.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  30 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  30.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.04E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.804E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (exp database)
  Log Kaw used:  -4.906  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6331
   Biowin2 (Non-Linear Model)     :   0.4001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0015
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5178
 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):  0.0452 Pa (0.000339 mm Hg)
  Log Koa (Koawin est  ): 6.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  1.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00239 
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  8.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.0592 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.270 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.632 (BCF = 4.286)
       log Kow used: 1.73 (expkow database)

 Volatilization from Water:
    Henry LC:  3.04E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2988  hours   (124.5 days)
    Half-Life from Model Lake : 3.272E+004  hours   (1364 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0498          0.709        1000       
   Water     36.8            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 721 hr


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