ChemSpider 2D Image | 4-Amino-5-pyrimidinol | C4H5N3O

4-Amino-5-pyrimidinol

  • Molecular FormulaC4H5N3O
  • Average mass111.102 Da
  • Monoisotopic mass111.043259 Da
  • ChemSpider ID11210205

More details:

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

4-Amino-5-pyrimidinol [German] [ACD/IUPAC Name]
4-Amino-5-pyrimidinol [ACD/IUPAC Name]
4-Amino-5-pyrimidinol [French] [ACD/IUPAC Name]
4-Aminopyrimidin-5-ol
52601-89-5 [RN]
5-Pyrimidinol, 4-amino- [ACD/Index Name]
[52601-89-5] [RN]
4-amino-5-hydroxypyrimidine
4-AMINOPYRIMIDIN-5-OL|4-AMINOPYRIMIDIN-5-OL
5-hydroxy-6-aminopyrimidine
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 312.4±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 142.7±23.7 °C
    Index of Refraction: 1.668
    Molar Refractivity: 28.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.31
    ACD/LogD (pH 5.5): -1.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 72 Å2
    Polarizability: 11.3±0.5 10-24cm3
    Surface Tension: 90.8±3.0 dyne/cm
    Molar Volume: 76.6±3.0 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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0019  (Modified Grain method)
    Subcooled liquid VP: 0.00703 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: -1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49638 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.777E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -11.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5767
   Biowin2 (Non-Linear Model)     :   0.6065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3046
   Biowin6 (MITI Non-Linear Model):   0.2352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4481
 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):  0.937 Pa (0.00703 mm Hg)
  Log Koa (Koawin est  ): 9.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E-006 
       Octanol/air (Koa) model:  0.00195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  0.135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5806 E-12 cm3/molecule-sec
      Half-Life =     1.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.025
      Log Koc:  0.904 

 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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.767E+009  hours   (2.403E+008 days)
    Half-Life from Model Lake : 6.292E+010  hours   (2.622E+009 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       2.52e-006       39           1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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