ChemSpider 2D Image | 5,8-Dihydro-4,6,7(1H)-pteridinetrione | C6H4N4O3

5,8-Dihydro-4,6,7(1H)-pteridinetrione

  • Molecular FormulaC6H4N4O3
  • Average mass180.121 Da
  • Monoisotopic mass180.028336 Da
  • ChemSpider ID514852

More details:

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

4,6,7(1H)-Pteridinetrione, 5,8-dihydro- [ACD/Index Name]
5,8-Dihydro-4,6,7(1H)-pteridinetrione [ACD/IUPAC Name]
5,8-Dihydro-4,6,7(1H)-ptéridinetrione [French] [ACD/IUPAC Name]
5,8-Dihydro-4,6,7(1H)-pteridintrion [German] [ACD/IUPAC Name]
4(3H)-Pteridinone, 6,7-dihydroxy-
4,6,7-Pteridinetriol
5,8-dihydro-1H-pteridine-4,6,7-trione
58947-88-9 [RN]
Pteridine, 4,6,7-trihydroxy-
Pteridine-4,6,7(1H,5H,8H)-trione

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

ZINC02139604 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.945
Molar Refractivity: 39.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -3.57
ACD/LogD (pH 5.5): -2.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 117.2±7.0 dyne/cm
Molar Volume: 82.8±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) =  -3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-012  (Modified Grain method)
    Subcooled liquid VP: 5.46E-010 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: -3.99 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  37 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  37.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.522E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.99  (KowWin est)
  Log Kaw used:  -12.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0821
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9987  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4420
   Biowin6 (MITI Non-Linear Model):   0.2627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2602
 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):  7.28E-008 Pa (5.46E-010 mm Hg)
  Log Koa (Koawin est  ): 8.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.2 
       Octanol/air (Koa) model:  0.000109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.3580 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.279 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): 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: -3.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.391E+011  hours   (5.795E+009 days)
    Half-Life from Model Lake : 1.517E+012  hours   (6.322E+010 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       0.00021         2.52         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

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