ChemSpider 2D Image | 1,3-Diethyl-5-thioxohexahydroimidazo[4,5-d]imidazol-2(1H)-one | C8H14N4OS

1,3-Diethyl-5-thioxohexahydroimidazo[4,5-d]imidazol-2(1H)-one

  • Molecular FormulaC8H14N4OS
  • Average mass214.288 Da
  • Monoisotopic mass214.088837 Da
  • ChemSpider ID3023673

More details:

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

1,3-Diethyl-5-thioxohexahydroimidazo[4,5-d]imidazol-2(1H)-on [German] [ACD/IUPAC Name]
1,3-Diethyl-5-thioxohexahydroimidazo[4,5-d]imidazol-2(1H)-one [ACD/IUPAC Name]
1,3-Diéthyl-5-thioxohexahydroimidazo[4,5-d]imidazol-2(1H)-one [French] [ACD/IUPAC Name]
Imidazo[4,5-d]imidazol-2(1H)-one, 1,3-diethylhexahydro-5-thioxo- [ACD/Index Name]
370840-49-6 [RN]
4,6-diethyl-2-sulfanylidene-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazol-5-one

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

MLS000554663 [DBID]
SMR000146780 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 356.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 169.4±30.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 57.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.17
    ACD/KOC (pH 5.5): 38.99
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 38.99
    Polar Surface Area: 80 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 68.3±5.0 dyne/cm
    Molar Volume: 155.9±5.0 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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-007  (Modified Grain method)
    Subcooled liquid VP: 6.46E-006 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):  1.799e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.385E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -7.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8557
   Biowin2 (Non-Linear Model)     :   0.9344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6714  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3258
   Biowin6 (MITI Non-Linear Model):   0.1057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2399
 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):  0.000861 Pa (6.46E-006 mm Hg)
  Log Koa (Koawin est  ): 7.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00348 
       Octanol/air (Koa) model:  6.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.000498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.5289 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.73
      Log Koc:  1.410 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.792E+005  hours   (1.58E+004 days)
    Half-Life from Model Lake : 4.137E+006  hours   (1.724E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0263          1.22         1000       
   Water     46.9            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 843 hr

    Click to predict properties on the Chemicalize site


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