ChemSpider 2D Image | 2-Amino-5-ethyl-6-methylpyrimidin-4-ol | C7H11N3O

2-Amino-5-ethyl-6-methylpyrimidin-4-ol

  • Molecular FormulaC7H11N3O
  • Average mass153.182 Da
  • Monoisotopic mass153.090210 Da
  • ChemSpider ID89726

More details:






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

28224-69-3 [RN]
2-Amino-5-ethyl-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-Amino-5-ethyl-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-Amino-5-éthyl-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-Amino-5-ethyl-6-methylpyrimidin-4(3H)-one
2-Amino-5-ethyl-6-methylpyrimidin-4-ol
4(1H)-Pyrimidinone, 2-amino-5-ethyl-6-methyl- [ACD/Index Name]
4(3H)-pyrimidinone, 2-amino-5-ethyl-6-methyl-
4-pyrimidinol, 2-amino-5-ethyl-6-methyl-
2-amino-5-ethyl-6-methyl-1H-pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-262/25094003 [DBID]
NSC 210935 [DBID]
NSC210935 [DBID]
ZINC00336499 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 273.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.1±3.0 kJ/mol
    Flash Point: 119.0±22.6 °C
    Index of Refraction: 1.605
    Molar Refractivity: 40.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.59
    ACD/KOC (pH 5.5): 47.99
    ACD/LogD (pH 7.4): 0.59
    ACD/BCF (pH 7.4): 1.64
    ACD/KOC (pH 7.4): 49.62
    Polar Surface Area: 67 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 118.4±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) =  -0.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  393.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  154.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.78E-007  (Modified Grain method)
        Subcooled liquid VP: 1.22E-005 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):  1.15e+005
           log Kow used: -0.23 (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 :   1.99E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.013E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.23  (KowWin est)
      Log Kaw used:  -11.090  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.860
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6746
       Biowin2 (Non-Linear Model)     :   0.6971
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8607  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6267  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3067
       Biowin6 (MITI Non-Linear Model):   0.1934
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7029
     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):  0.00163 Pa (1.22E-005 mm Hg)
      Log Koa (Koawin est  ): 10.860
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00184 
           Octanol/air (Koa) model:  0.0178 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0625 
           Mackay model           :  0.129 
           Octanol/air (Koa) model:  0.587 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 108.3373 E-12 cm3/molecule-sec
          Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.185 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
          Half-Life =     0.155 Days (at 7E11 mol/cm3)
          Half-Life =      3.720 Hrs
       Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  972.1
          Log Koc:  2.988 
    
     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: -0.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.641E+009  hours   (1.517E+008 days)
        Half-Life from Model Lake : 3.973E+010  hours   (1.655E+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       5.05e-006       1.45         1000       
       Water     38.7            360          1000       
       Soil      61.2            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 581 hr
    
    
    
    
                        

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