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ChemSpider 2D Image | Tetrabutylthiuram Disulfide | C18H36N2S4

Tetrabutylthiuram Disulfide

  • Molecular FormulaC18H36N2S4
  • Average mass408.752 Da
  • Monoisotopic mass408.176117 Da
  • ChemSpider ID14671

More details:

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

Tetrabutylthiuram disulphide
1,1',1'',1'''-[Disulfandiylbis(carbonothioylnitrilo)]tetrabutan [German] [ACD/IUPAC Name]
1,1',1'',1'''-[Disulfanediylbis(carbonothioylnitrilo)]tetrabutane [ACD/IUPAC Name]
1,1',1'',1'''-[Disulfanediylbis(carbonothioylnitrilo)]tetrabutane [French] [ACD/IUPAC Name]
1634-02-2 [RN]
216-652-6 [EINECS]
Bis-(dibutylthiocarbamoyl) disulfide
Butane, 1,1',1'',1'''-[dithiobis(carbonothioylnitrilo)]tetrakis- [ACD/Index Name]
MFCD00027191 [MDL number]
Tetrabutylthiuram Disulfide
More...

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

1715575 [DBID]
D969886EAB [DBID]
96491_FLUKA [DBID]
AIDS032878 [DBID]
AIDS-032878 [DBID]
BRN 1715575 [DBID]
NSC 677476 [DBID]
NSC677476 [DBID]
UNII:D969886EAB [DBID]
UNII-D969886EAB [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.2±24.0 °C
Index of Refraction: 1.567
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 8.13
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 62490.09
ACD/KOC (pH 5.5): 94280.01
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 62491.60
ACD/KOC (pH 7.4): 94282.28
Polar Surface Area: 121 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 378.1±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) =  7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-009  (Modified Grain method)
    Subcooled liquid VP: 9.37E-008 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):  0.008962
       log Kow used: 7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6463 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.182E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.60  (KowWin est)
  Log Kaw used:  -1.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9867
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4893  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3343  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0908
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4412
 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):  1.25E-005 Pa (9.37E-008 mm Hg)
  Log Koa (Koawin est  ): 9.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  0.000298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.0233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.6527 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.753 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.241E+004
      Log Koc:  4.094 

 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 = 2.493 (BCF = 311)
       log Kow used: 7.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000803 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.537  hours
    Half-Life from Model Lake :      208.1  hours   (8.671 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0442          0.625        1000       
   Water     5.83            208          1000       
   Soil      30.8            416          1000       
   Sediment  63.3            1.87e+003    0          
     Persistence Time: 664 hr

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