ChemSpider 2D Image | Tetramethylolglycoluril | C8H14N4O6

Tetramethylolglycoluril

  • Molecular FormulaC8H14N4O6
  • Average mass262.220 Da
  • Monoisotopic mass262.091339 Da
  • ChemSpider ID71691

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

1,3,4,6-tetrakis(hydroxymethyl)-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
1,3,4,6-Tetrakis(hydroxymethyl)tetrahydroimidazo[4,5-d]imidazol-2,5(1H,3H)-dion [German] [ACD/IUPAC Name]
1,3,4,6-Tetrakis(hydroxymethyl)tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione [ACD/IUPAC Name]
1,3,4,6-Tétrakis(hydroxyméthyl)tétrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione [French] [ACD/IUPAC Name]
226-408-0 [EINECS]
5395-50-6 [RN]
Imidazo(4,5-d)imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)-
Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)- [ACD/Index Name]
Tetrahydro-1,3,4,6-tetrakis(hydroxymethyl)imidazo(4,5-d)imidazole-2,5(1H,3H)-dione
Tetramethylolacetylenediurea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3BH30G5P9H [DBID]
UNII:3BH30G5P9H [DBID]
AI3-22154 [DBID]
AIDS159813 [DBID]
AIDS-159813 [DBID]
NCIOpen2_003449 [DBID]
NSC 3319 [DBID]
NSC 67452 [DBID]
NSC3319 [DBID]
NSC67452 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 624.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 106.0±6.0 kJ/mol
    Flash Point: 331.3±31.5 °C
    Index of Refraction: 1.644
    Molar Refractivity: 55.9±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -0.90
    ACD/LogD (pH 5.5): -1.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.79
    ACD/LogD (pH 7.4): -1.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.79
    Polar Surface Area: 128 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 86.4±3.0 dyne/cm
    Molar Volume: 154.5±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) =  -7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-014  (Modified Grain method)
    Subcooled liquid VP: 6.74E-012 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):  1e+006
       log Kow used: -7.89 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.967E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.89  (KowWin est)
  Log Kaw used:  -15.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2576
   Biowin2 (Non-Linear Model)     :   0.9772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2596  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7991
   Biowin6 (MITI Non-Linear Model):   0.6062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5500
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.99E-010 Pa (6.74E-012 mm Hg)
  Log Koa (Koawin est  ): 8.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E+003 
       Octanol/air (Koa) model:  3.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0314 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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: -7.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.703E+014  hours   (1.543E+013 days)
    Half-Life from Model Lake :  4.04E+015  hours   (1.683E+014 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       1.71e-005       2.82         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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