ChemSpider 2D Image | 2-Pyrimidinecarboxamide | C5H5N3O

2-Pyrimidinecarboxamide

  • Molecular FormulaC5H5N3O
  • Average mass123.113 Da
  • Monoisotopic mass123.043259 Da
  • ChemSpider ID10437129

More details:






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

2-Pyrimidincarboxamid [German] [ACD/IUPAC Name]
2-Pyrimidinecarboxamide [ACD/Index Name] [ACD/IUPAC Name]
2-Pyrimidinecarboxamide [French] [ACD/Index Name] [ACD/IUPAC Name]
88511-48-2 [RN]
pyrimidine-2-carboxamide
[88511-48-2] [RN]
2-PYRIMIDINECARBOXAMIDE|PYRIMIDINE-2-CARBOXAMIDE
atoms 9 bonds 9
MFCD00194908
MFCD16875472
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 332.0±25.0 °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: 154.6±23.2 °C
    Index of Refraction: 1.577
    Molar Refractivity: 31.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.20
    ACD/LogD (pH 5.5): -1.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.39
    ACD/LogD (pH 7.4): -1.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.39
    Polar Surface Area: 69 Å2
    Polarizability: 12.4±0.5 10-24cm3
    Surface Tension: 66.4±3.0 dyne/cm
    Molar Volume: 94.6±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) =  -0.53
        Log Kow (Exper. database match) =  -1.20
           Exper. Ref:  Yamagami,C et al. (1990)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  304.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  106.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000244  (Modified Grain method)
        Subcooled liquid VP: 0.00154 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):  5.068e+004
           log Kow used: -1.20 (expkow database)
           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 :   1.20E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.800E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.20  (exp database)
      Log Kaw used:  -10.309  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.109
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8991
       Biowin2 (Non-Linear Model)     :   0.9811
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8729  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8755  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4972
       Biowin6 (MITI Non-Linear Model):   0.5542
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0181
     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):  0.205 Pa (0.00154 mm Hg)
      Log Koa (Koawin est  ): 9.109
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.46E-005 
           Octanol/air (Koa) model:  0.000316 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000527 
           Mackay model           :  0.00117 
           Octanol/air (Koa) model:  0.0246 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   2.2097 E-12 cm3/molecule-sec
          Half-Life =     4.841 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    58.087 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000847 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.589
          Log Koc:  0.747 
    
     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: -1.20 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.414E+008  hours   (2.256E+007 days)
        Half-Life from Model Lake : 5.906E+009  hours   (2.461E+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       2.83e-005       116          1000       
       Water     39              360          1000       
       Soil      61              720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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