ChemSpider 2D Image | 5-Methyl-2-pyrimidinamine | C5H7N3

5-Methyl-2-pyrimidinamine

  • Molecular FormulaC5H7N3
  • Average mass109.129 Da
  • Monoisotopic mass109.063995 Da
  • ChemSpider ID10289228

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

2-Amino-5-methylpyrimidine
2-Pyrimidinamine, 5-methyl- [ACD/Index Name]
50840-23-8 [RN]
5-Methyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
5-Methyl-2-pyrimidinamine [ACD/IUPAC Name]
5-Méthyl-2-pyrimidinamine [French] [ACD/IUPAC Name]
5-methylpyrimidin-2-amine
MFCD00463477 [MDL number]
2-amino-5-methylpyrimidine(ws203767)
2-Pyrimidinamine, 5-methyl- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 283.4±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 149.9±12.6 °C
    Index of Refraction: 1.582
    Molar Refractivity: 31.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): 0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 30.83
    ACD/LogD (pH 7.4): 0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.36
    Polar Surface Area: 52 Å2
    Polarizability: 12.5±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 94.4±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) =  0.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  222.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  46.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0692  (Modified Grain method)
        Subcooled liquid VP: 0.109 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):  4.729e+004
           log Kow used: 0.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  89243 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.04E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.101E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.43  (KowWin est)
      Log Kaw used:  -3.782  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.212
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5165
       Biowin2 (Non-Linear Model)     :   0.5322
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7482  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5134  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2877
       Biowin6 (MITI Non-Linear Model):   0.2135
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0044
     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):  14.5 Pa (0.109 mm Hg)
      Log Koa (Koawin est  ): 4.212
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.06E-007 
           Octanol/air (Koa) model:  4E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.46E-006 
           Mackay model           :  1.65E-005 
           Octanol/air (Koa) model:  3.2E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.1197 E-12 cm3/molecule-sec
          Half-Life =     9.552 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =   114.629 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.862
          Log Koc:  0.896 
    
     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: 0.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      152.5  hours   (6.352 days)
        Half-Life from Model Lake :       1751  hours   (72.95 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.08  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  percent
        Total to Air:                0.23  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       4.75            229          1000       
       Water     51.2            900          1000       
       Soil      43.9            1.8e+003     1000       
       Sediment  0.101           8.1e+003     0          
         Persistence Time: 590 hr
    
    
    
    
                        

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