ChemSpider 2D Image | 2-Methyl-4-pyrimidinamine | C5H7N3

2-Methyl-4-pyrimidinamine

  • Molecular FormulaC5H7N3
  • Average mass109.129 Da
  • Monoisotopic mass109.063995 Da
  • ChemSpider ID261018

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

2-Methyl-4(3H)-pyrimidinimin [German] [ACD/IUPAC Name]
2-Methyl-4(3H)-pyrimidinimine [ACD/IUPAC Name]
2-Méthyl-4(3H)-pyrimidinimine [French] [ACD/IUPAC Name]
2-Methyl-4-pyrimidinamin [German] [ACD/IUPAC Name]
2-Methyl-4-pyrimidinamine [ACD/IUPAC Name]
2-Méthyl-4-pyrimidinamine [French] [ACD/IUPAC Name]
2-Methylpyrimidin-4-amine
4(3H)-Pyrimidinimine, 2-methyl- [ACD/Index Name]
4-AMINO-2-METHYLPYRIMIDINE
4-Pyrimidinamine, 2-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC165370 [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: 161.1±23.0 °C at 760 mmHg
    Vapour Pressure: 2.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.8±3.0 kJ/mol
    Flash Point: 51.2±22.6 °C
    Index of Refraction: 1.606
    Molar Refractivity: 30.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.00
    ACD/LogD (pH 5.5): -2.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 48 Å2
    Polarizability: 12.2±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 89.5±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) =  -0.43

 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):  2.548e+005
       log Kow used: -0.43 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.900E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -7.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.902
      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  ): 6.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  1.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-006 
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  0.000157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.2848 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.856 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:  1.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.365E+005  hours   (2.235E+004 days)
    Half-Life from Model Lake : 5.853E+006  hours   (2.439E+005 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       0.0156          7.71         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0894          8.1e+003     0          
     Persistence Time: 959 hr

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