ChemSpider 2D Image | thiodicarb | C10H18N4O4S3

thiodicarb

  • Molecular FormulaC10H18N4O4S3
  • Average mass354.469 Da
  • Monoisotopic mass354.049011 Da
  • ChemSpider ID7875353
  • Double-bond stereo - Double-bond stereo


More details:






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

1SY1&UNOVN1&SN1&VONUY1&S1 [WLN]
3,7,9,13-Tetramethyl-5,11-dioxa-2,8,14-trithia-4,7,9,12-tetra-azapentadeca-3,12-diene-6,10-dione
59669-26-0 [RN]
Bismethomyl thioether
Dicarbasulf
Dimethyl N,N'-(thiobis((methylimino)carbonyloxy))bis(ethanimidothioate)
Dimethyl N,N'-(thiobis((methylimino)carbonyloxy))bis(thioimidoacetate)
Ethanimidothioic acid, N,N'-(thiobis((methylimino)carbonyloxy))bis-, dimethyl ester
Ethanimidothioic acid, N,N'-(thiobis((methylimino)carbonyloxy))bis-, dimethyl ester (9CI)
Larvin [Trade name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 433.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.2±24.0 °C
Index of Refraction: 1.575
Molar Refractivity: 89.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.31
ACD/KOC (pH 5.5): 289.73
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.31
ACD/KOC (pH 7.4): 289.73
Polar Surface Area: 160 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 270.6±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) =  1.91
    Log Kow (Exper. database match) =  1.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-007  (Modified Grain method)
    MP  (exp database):  173 deg C
    VP  (exp database):  7.00E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00204 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):  205.7
       log Kow used: 1.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  35 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  454.76 mg/L
    Wat Sol (Exper. database match) =  35.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.33E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.535E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (exp database)
  Log Kaw used:  -4.419  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5788
   Biowin2 (Non-Linear Model)     :   0.1166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3399
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3587
 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):  0.272 Pa (0.00204 mm Hg)
  Log Koa (Koawin est  ): 6.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  3.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000398 
       Mackay model           :  0.000882 
       Octanol/air (Koa) model:  2.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2962 E-12 cm3/molecule-sec
      Half-Life =     0.804 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00064 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4696
      Log Koc:  3.672 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.059E-009  L/mol-sec
  Kb Half-Life at pH 8: 3.111E+006  years  
  Kb Half-Life at pH 7: 3.111E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.609 (BCF = 4.064)
       log Kow used: 1.70 (expkow database)

 Volatilization from Water:
    Henry LC:  9.33E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1183  hours   (49.31 days)
    Half-Life from Model Lake : 1.307E+004  hours   (544.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.599           19.3         1000       
   Water     33.5            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  0.0967          8.1e+003     0          
     Persistence Time: 892 hr




                    

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