ChemSpider 2D Image | 5-(2,5-Dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)pentanoic acid | C9H14N4O4

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

  • Molecular FormulaC9H14N4O4
  • Average mass242.232 Da
  • Monoisotopic mass242.101501 Da
  • ChemSpider ID3785617

More details:






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

5-(2,5-Dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)pentanoic acid [ACD/IUPAC Name]
5-(2,5-Dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)pentansäure [German] [ACD/IUPAC Name]
Acide 5-(2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)pentanoïque [French] [ACD/IUPAC Name]
Imidazo[4,5-d]imidazole-1(2H)-pentanoic acid, hexahydro-2,5-dioxo- [ACD/Index Name]
370583-92-9 [RN]
5-(2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl)pentanoic acid
5-(3,7-dioxo-2,4,6,8-tetraazabicyclo[3.3.0]oct-2-yl)pentanoic acid
AC1NEKGD
AGN-PC-0LDU7G
c9h14n4o4
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 756.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 120.0±6.0 kJ/mol
Flash Point: 411.5±32.9 °C
Index of Refraction: 1.536
Molar Refractivity: 55.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.34
ACD/LogD (pH 7.4): -3.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 176.8±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) =  -2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-010  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  1.288e+005
       log Kow used: -2.35 (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 :   1.48E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.512E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.35  (KowWin est)
  Log Kaw used:  -18.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7049
   Biowin2 (Non-Linear Model)     :   0.5528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0285  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8838  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3952
   Biowin6 (MITI Non-Linear Model):   0.1331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2057
 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):  6.99E-006 Pa (5.24E-008 mm Hg)
  Log Koa (Koawin est  ): 15.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  1.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7776 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (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: -2.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.157E+016  hours   (2.565E+015 days)
    Half-Life from Model Lake : 6.717E+017  hours   (2.799E+016 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       8.42e-012       5.61         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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