ChemSpider 2D Image | 5-(6-Oxo-3,6-dihydro-9H-purin-9-yl)-2,3-pentanedione | C10H10N4O3

5-(6-Oxo-3,6-dihydro-9H-purin-9-yl)-2,3-pentanedione

  • Molecular FormulaC10H10N4O3
  • Average mass234.211 Da
  • Monoisotopic mass234.075287 Da
  • ChemSpider ID118723

More details:

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

2,3-pentanedione, 5-(1,6-dihydro-6-oxo-9h-purin-9-yl)-
2,3-Pentanedione, 5-(3,6-dihydro-6-oxo-9H-purin-9-yl)- [ACD/Index Name]
5-(6-Oxo-3,6-dihydro-9H-purin-9-yl)-2,3-pentandion [German] [ACD/IUPAC Name]
5-(6-Oxo-3,6-dihydro-9H-purin-9-yl)-2,3-pentanedione [ACD/IUPAC Name]
5-(6-Oxo-3,6-dihydro-9H-purin-9-yl)-2,3-pentanedione [French] [ACD/IUPAC Name]
84182-19-4 [RN]
89978-87-0 [RN]
9-(3,4-dioxopentyl)hypoxanthine
9-Doph

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

Density: 1.5±0.1 g/cm3
Boiling Point: 501.2±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 256.9±31.8 °C
Index of Refraction: 1.701
Molar Refractivity: 59.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.37
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.92
ACD/LogD (pH 7.4): -1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.96
Polar Surface Area: 93 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 65.4±7.0 dyne/cm
Molar Volume: 152.5±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) =  -4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.28E-010  (Modified Grain method)
    Subcooled liquid VP: 7.39E-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):  1e+006
       log Kow used: -4.35 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.860E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.35  (KowWin est)
  Log Kaw used:  -13.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.4214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6816  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1395
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8874
 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):  9.85E-006 Pa (7.39E-008 mm Hg)
  Log Koa (Koawin est  ): 9.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  0.000426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.0329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.2496 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.77
      Log Koc:  1.688 

 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: -4.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+012  hours   (5.926E+010 days)
    Half-Life from Model Lake : 1.552E+013  hours   (6.465E+011 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       1.52e-007       1.76         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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