ChemSpider 2D Image | (2,5-Dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)acetic acid | C6H8N4O4

(2,5-Dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)acetic acid

  • Molecular FormulaC6H8N4O4
  • Average mass200.152 Da
  • Monoisotopic mass200.054550 Da
  • ChemSpider ID2399136

More details:

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

(2,5-Dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)acetic acid [ACD/IUPAC Name]
(2,5-Dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)essigsäure [German] [ACD/IUPAC Name]
{2,5-dioxo-tetrahydro-3H-[1,3]diazolo[4,5-d]imidazol-1-yl}acetic acid
2-{2,5-dioxo-octahydro-[1,3]diazolo[4,5-d]imidazol-1-yl}acetic acid
3553-20-6 [RN]
Acide (2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)acétique [French] [ACD/IUPAC Name]
Imidazo[4,5-d]imidazole-1(2H)-acetic acid, hexahydro-2,5-dioxo- [ACD/Index Name]
(2,5-Dioxo-hexahydro-imidazo[4,5-d]imidazol-1-yl)-acetic acid
(2,5-Dioxo-hexahydro-imidazo[4,5-d]-imidazol-1-yl)-acetic acid
(2,5-dioxo-hexahydro-imidazo[4,5-d]-imidazol-1-yl)-aceticacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1966/0082668 [DBID]
BAS 03376574 [DBID]
ChemDiv1_022151 [DBID]
EU-0011387 [DBID]
MFCD01572702 [DBID]
MLS000067487 [DBID]
SMR000124993 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 873.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 137.7±6.0 kJ/mol
    Flash Point: 481.8±34.3 °C
    Index of Refraction: 1.562
    Molar Refractivity: 41.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.91
    ACD/LogD (pH 5.5): -2.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 111 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 127.3±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) =  -3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-009  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  1e+006
       log Kow used: -3.40 (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 :   1.26E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.40  (KowWin est)
  Log Kaw used:  -17.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7249
   Biowin2 (Non-Linear Model)     :   0.6920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1215  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9445  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3721
   Biowin6 (MITI Non-Linear Model):   0.1248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1277
 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):  5.2E-005 Pa (3.9E-007 mm Hg)
  Log Koa (Koawin est  ): 13.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2518 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.749 (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: -3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.574E+015  hours   (2.739E+014 days)
    Half-Life from Model Lake : 7.172E+016  hours   (2.988E+015 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       1.16e-011       6.38         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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