ChemSpider 2D Image | oxazolo[5,4-d]pyrimidin-7-ol, 5-amino-2-methyl- | C6H6N4O2

oxazolo[5,4-d]pyrimidin-7-ol, 5-amino-2-methyl-

  • Molecular FormulaC6H6N4O2
  • Average mass166.137 Da
  • Monoisotopic mass166.049072 Da
  • ChemSpider ID393704

More details:

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

5-Amino-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-on [German] [ACD/IUPAC Name]
5-Amino-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one [ACD/IUPAC Name]
5-Amino-2-méthyl[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one [French] [ACD/IUPAC Name]
5-amino-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-ol
Oxazolo[5,4-d]pyrimidin-7(6H)-one, 5-amino-2-methyl- [ACD/Index Name]
oxazolo[5,4-d]pyrimidin-7-ol, 5-amino-2-methyl-
364387-41-7 [RN]
5-amino-2-methyl-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
5-Amino-2-methyl-6H-oxazolo[5,4-d]pyrimidin-7-one
CHEMBL175367

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.846
Molar Refractivity: 38.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.45
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.56
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.64
Polar Surface Area: 94 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 84.2±7.0 dyne/cm
Molar Volume: 85.9±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-008  (Modified Grain method)
    Subcooled liquid VP: 7.67E-007 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):  1.036e+004
       log Kow used: -0.61 (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 :   1.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.397E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -11.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8786
   Biowin2 (Non-Linear Model)     :   0.9658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7778  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8135  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3449
   Biowin6 (MITI Non-Linear Model):   0.2034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1886
 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):  0.000102 Pa (7.67E-007 mm Hg)
  Log Koa (Koawin est  ): 10.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.514 
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  0.463 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9940 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.853 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.43
      Log Koc:  1.095 

 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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.508E+009  hours   (2.295E+008 days)
    Half-Life from Model Lake : 6.009E+010  hours   (2.504E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.87e-006       4.83         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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