ChemSpider 2D Image | 1,4-Diacetyl-3,6-dimethyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione | C10H14N4O4

1,4-Diacetyl-3,6-dimethyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione

  • Molecular FormulaC10H14N4O4
  • Average mass254.243 Da
  • Monoisotopic mass254.101501 Da
  • ChemSpider ID561830

More details:

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

1,4-Diacetyl-3,6-dimethyltetrahydroimidazo[4,5-d]imidazol-2,5(1H,3H)-dion [German] [ACD/IUPAC Name]
1,4-Diacetyl-3,6-dimethyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione [ACD/IUPAC Name]
1,4-Diacétyl-3,6-diméthyltétrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione [French] [ACD/IUPAC Name]
Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, 1,4-diacetyltetrahydro-3,6-dimethyl- [ACD/Index Name]
1,4-DIACETYL-3,6-DIMETHYL-3A,6A-DIHYDROIMIDAZO[4,5-D]IMIDAZOLE-2,5-DIONE
1,4-Diacetyl-3,6-dimethyl-tetrahydro-imidazo[4,5-d]imidazole-2,5-dione
28773-99-1 [RN]
3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
AC1LDETV
AGN-PC-0JUAK9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03356625 [DBID]
EU-0011397 [DBID]
MLS000027119 [DBID]
SMR000012251 [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: 378.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 170.3±23.0 °C
    Index of Refraction: 1.558
    Molar Refractivity: 58.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -3.91
    ACD/LogD (pH 5.5): -0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 15.54
    ACD/LogD (pH 7.4): -0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 15.54
    Polar Surface Area: 81 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 182.7±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) =  -2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-007 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):  9.566e+004
       log Kow used: -2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.001E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.27  (KowWin est)
  Log Kaw used:  -14.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6265
   Biowin2 (Non-Linear Model)     :   0.3540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0177
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5967
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 11.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1790 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.692E+012  hours   (2.372E+011 days)
    Half-Life from Model Lake :  6.21E+013  hours   (2.587E+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       2.81e-008       6.72         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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