ChemSpider 2D Image | 7-Hydroxy-1,5,7,8-tetrahydro-2,6-pteridinedione | C6H6N4O3

7-Hydroxy-1,5,7,8-tetrahydro-2,6-pteridinedione

  • Molecular FormulaC6H6N4O3
  • Average mass182.137 Da
  • Monoisotopic mass182.043991 Da
  • ChemSpider ID518249

More details:

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

2,6-Pteridinedione, 1,5,7,8-tetrahydro-7-hydroxy- [ACD/Index Name]
7-Hydroxy-1,5,7,8-tetrahydro-2,6-pteridindion [German] [ACD/IUPAC Name]
7-Hydroxy-1,5,7,8-tetrahydro-2,6-pteridinedione [ACD/IUPAC Name]
7-Hydroxy-1,5,7,8-tétrahydro-2,6-ptéridinedione [French] [ACD/IUPAC Name]
89418-30-4 [RN]
2,6-Pteridinedione, 1,5,7,8-tetrahydro-7-hydroxy- (7CI)
2,6-Pteridinedione,1,5,7,8-tetrahydro-7-hydroxy-(7CI)
7-HYDROXY-1,5,7,8-TETRAHYDROPTERIDINE-2,6-DIONE
7-hydroxy-7,8-dihydropteridine-2,6(1H,5H)-dione

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: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -3.62
ACD/LogD (pH 5.5): -2.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 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) =  -4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-011  (Modified Grain method)
    Subcooled liquid VP: 2.81E-009 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: -4.57 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.57  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1835
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9269  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9631  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5162
   Biowin6 (MITI Non-Linear Model):   0.2001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6572
 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):  3.75E-007 Pa (2.81E-009 mm Hg)
  Log Koa (Koawin est  ): 5.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01 
       Octanol/air (Koa) model:  1.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.6506 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (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: -4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.902E+008  hours   (3.292E+007 days)
    Half-Life from Model Lake :  8.62E+009  hours   (3.592E+008 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       0.00922         1.88         1000       
   Water     39.3            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 566 hr

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