ChemSpider 2D Image | ETM | C4H4N2S3

ETM

  • Molecular FormulaC4H4N2S3
  • Average mass176.283 Da
  • Monoisotopic mass175.953659 Da
  • ChemSpider ID33633

More details:

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

251-684-4 [EINECS]
33813-20-6 [RN]
3H-Imidazo[2,1-c]-1,2,4-dithiazole-3-thione, 5,6-dihydro- [ACD/Index Name]
5,6-Dihydro-(1H,3H)-imidazo[2,1-c]-1,2,4-dithiazole-3-thione
5,6-dihydro-3H-imidazo[2,1-c]-1,2,4-dithiazole-3-thione
5,6-Dihydroimidazo[2,1-c][1,2,4]dithiazol-3-thion [ACD/IUPAC Name]
5,6-Dihydroimidazo[2,1-c][1,2,4]dithiazol-3-thion [German] [ACD/IUPAC Name]
5,6-Dihydroimidazo[2,1-c][1,2,4]dithiazole-3-thione [ACD/IUPAC Name]
5,6-Dihydroimidazo[2,1-c][1,2,4]dithiazole-3-thione [French] [ACD/IUPAC Name]
Ethylene bisthiuram monosulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0006205 [DBID]
Caswell No. 481A [DBID]
CCRIS 7251 [DBID]
EPA Pesticide Chemical Code 481200 [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 274.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.3±3.0 kJ/mol
    Flash Point: 119.7±22.6 °C
    Index of Refraction: 1.981
    Molar Refractivity: 45.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.25
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 2.00
    ACD/KOC (pH 5.5): 57.23
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 2.00
    ACD/KOC (pH 7.4): 57.23
    Polar Surface Area: 98 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 83.7±7.0 dyne/cm
    Molar Volume: 92.9±7.0 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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000366 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):  2470
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42000 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.690E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -4.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6636
   Biowin2 (Non-Linear Model)     :   0.6238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8096  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2272
   Biowin6 (MITI Non-Linear Model):   0.1101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 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):  0.0488 Pa (0.000366 mm Hg)
  Log Koa (Koawin est  ): 5.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E-005 
       Octanol/air (Koa) model:  1.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00222 
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  1.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.5730 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.02
      Log Koc:  1.602 

 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 = 0.532 (BCF = 3.403)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      448.1  hours   (18.67 days)
    Half-Life from Model Lake :       5000  hours   (208.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.142           1.08         1000       
   Water     37.4            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.094           3.24e+003    0          
     Persistence Time: 381 hr

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