ChemSpider 2D Image | [(4,6-Dimethyl-5-oxo-1,3a,4,5,6,6a-hexahydroimidazo[4,5-d]imidazol-2-yl)sulfanyl]acetic acid | C8H12N4O3S

[(4,6-Dimethyl-5-oxo-1,3a,4,5,6,6a-hexahydroimidazo[4,5-d]imidazol-2-yl)sulfanyl]acetic acid

  • Molecular FormulaC8H12N4O3S
  • Average mass244.271 Da
  • Monoisotopic mass244.063004 Da
  • ChemSpider ID3850617

More details:

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

[(4,6-Dimethyl-5-oxo-1,3a,4,5,6,6a-hexahydroimidazo[4,5-d]imidazol-2-yl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(4,6-Dimethyl-5-oxo-1,3a,4,5,6,6a-hexahydroimidazo[4,5-d]imidazol-2-yl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(1,3a,4,5,6,6a-hexahydro-4,6-dimethyl-5-oxoimidazo[4,5-d]imidazol-2-yl)thio]- [ACD/Index Name]
Acide [(4,6-diméthyl-5-oxo-1,3a,4,5,6,6a-hexahydroimidazo[4,5-d]imidazol-2-yl)sulfanyl]acétique [French] [ACD/IUPAC Name]
2-((4,6-dimethyl-5-oxo-1,3a,4,5,6,6a-hexahydroimidazo[4,5-d]imidazol-2-yl)thio)acetic acid
2-[(4,6-dimethyl-5-oxo-3a,6a-dihydro-1H-imidazo[4,5-d]imidazol-2-yl)sulfanyl]acetic acid
301674-25-9 [RN]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 480.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±6.0 kJ/mol
    Flash Point: 244.2±31.5 °C
    Index of Refraction: 1.772
    Molar Refractivity: 58.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.08
    ACD/LogD (pH 5.5): -2.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 111 Å2
    Polarizability: 23.1±0.5 10-24cm3
    Surface Tension: 75.5±7.0 dyne/cm
    Molar Volume: 140.0±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) =  -1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-010  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  3.803e+004
       log Kow used: -1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.955E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.74  (KowWin est)
  Log Kaw used:  -14.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7039
   Biowin2 (Non-Linear Model)     :   0.5457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0240  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8809  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2417
   Biowin6 (MITI Non-Linear Model):   0.0398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9686
 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):  5.61E-006 Pa (4.21E-008 mm Hg)
  Log Koa (Koawin est  ): 12.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.534 
       Octanol/air (Koa) model:  0.743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.0742 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.64
      Log Koc:  1.194 

 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: -1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.225E+012  hours   (2.594E+011 days)
    Half-Life from Model Lake : 6.791E+013  hours   (2.829E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.04e-007       2.23         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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