ChemSpider 2D Image | 3-Amino-5,6,6a,7-tetrahydro[1,3]oxazolo[3,4-f]pteridine-1,9(4H)-dione | C8H9N5O3

3-Amino-5,6,6a,7-tetrahydro[1,3]oxazolo[3,4-f]pteridine-1,9(4H)-dione

  • Molecular FormulaC8H9N5O3
  • Average mass223.189 Da
  • Monoisotopic mass223.070541 Da
  • ChemSpider ID1711

More details:

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

3-Amino-5,6,6a,7-tetrahydro[1,3]oxazolo[3,4-f]pteridin-1,9(4H)-dion [German] [ACD/IUPAC Name]
3-Amino-5,6,6a,7-tetrahydro[1,3]oxazolo[3,4-f]pteridine-1,9(4H)-dione [ACD/IUPAC Name]
3-Amino-5,6,6a,7-tétrahydro[1,3]oxazolo[3,4-f]ptéridine-1,9(4H)-dione [French] [ACD/IUPAC Name]
9H-Oxazolo[3,4-f]pteridine-1,9(4H)-dione, 3-amino-5,6,6a,7-tetrahydro- [ACD/Index Name]
7-Amino-3,3a,4,5-tetrahydro-8H-2-oxa-5,6,8,9b-tetraaza-cyclopenta[a]naphthalene-1,9-dione

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

CHEMBL101885 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 387.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 187.9±30.7 °C
Index of Refraction: 2.017
Molar Refractivity: 49.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -3.06
ACD/LogD (pH 5.5): -2.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.10
ACD/LogD (pH 7.4): -2.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.64
Polar Surface Area: 109 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 125.0±7.0 dyne/cm
Molar Volume: 98.7±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) =  -2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-011  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  2.06e+005
       log Kow used: -2.46 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.244E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.46  (KowWin est)
  Log Kaw used:  -13.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8747
   Biowin2 (Non-Linear Model)     :   0.8764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7626  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0898
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8128
 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):  8.05E-007 Pa (6.04E-009 mm Hg)
  Log Koa (Koawin est  ): 11.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73 
       Octanol/air (Koa) model:  0.0687 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.846 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.3173 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  637.7
      Log Koc:  2.805 

 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: -2.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.887E+012  hours   (1.203E+011 days)
    Half-Life from Model Lake : 3.149E+013  hours   (1.312E+012 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       9.3e-007        1.37         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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