ChemSpider 2D Image | Tetramethyl 1,4-butanediylbiscarbonodithioimidate | C10H20N2S4

Tetramethyl 1,4-butanediylbiscarbonodithioimidate

  • Molecular FormulaC10H20N2S4
  • Average mass296.539 Da
  • Monoisotopic mass296.050934 Da
  • ChemSpider ID9305365

More details:

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

1,4-Butanediylbiscarbonodithioimidate de tétraméthyle [French] [ACD/IUPAC Name]
Carbonodithioimidic acid, N,N'-1,4-butanediylbis-, tetramethyl ester [ACD/Index Name]
Tetramethyl 1,4-butanediylbiscarbonodithioimidate [ACD/IUPAC Name]
Tetramethyl-1,4-butandiylbiscarbonodithioimidat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 418.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 206.7±20.4 °C
Index of Refraction: 1.576
Molar Refractivity: 85.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1186.25
ACD/KOC (pH 5.5): 5273.63
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1391.75
ACD/KOC (pH 7.4): 6187.19
Polar Surface Area: 126 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 257.6±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-005  (Modified Grain method)
    Subcooled liquid VP: 2.73E-005 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):  0.112
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.096E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -9.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6064
   Biowin2 (Non-Linear Model)     :   0.2311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0293
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6218
 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):  0.00364 Pa (2.73E-005 mm Hg)
  Log Koa (Koawin est  ): 15.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000824 
       Octanol/air (Koa) model:  527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0289 
       Mackay model           :  0.0619 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1669 E-12 cm3/molecule-sec
      Half-Life =     0.662 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0454 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.743E+004
      Log Koc:  4.759 

 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 = 3.862 (BCF = 7285)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.04E+008  hours   (4.335E+006 days)
    Half-Life from Model Lake : 1.135E+009  hours   (4.729E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       4.14e-005       15.9         1000       
   Water     3.5             900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  46.6            8.1e+003     0          
     Persistence Time: 3.3e+003 hr

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