ChemSpider 2D Image | 5-Methylpyrimidine | C5H6N2

5-Methylpyrimidine

  • Molecular FormulaC5H6N2
  • Average mass94.115 Da
  • Monoisotopic mass94.053101 Da
  • ChemSpider ID67424

More details:






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

2036-41-1 [RN]
218-006-9 [EINECS]
5-Methylpyrimidin [German] [ACD/IUPAC Name]
5-Methylpyrimidine [ACD/IUPAC Name]
5-Méthylpyrimidine [French] [ACD/IUPAC Name]
MFCD00047386 [MDL number]
Pyrimidine, 5-methyl- [ACD/Index Name]
"PYRIMIDINE, 5-METHYL-"
[2036-41-1]
192182-54-0 [RN]
More...

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

CCRIS 4693 [DBID]
ZINC01852614 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Liquid Novochemy [NC-05566]
    • Safety:

      11-36/37/38 Alfa Aesar L19638
      20/21/36/37/39 Novochemy [NC-05566]
      36/37/38 Novochemy [NC-05566]
      4.1 Alfa Aesar L19638
      GHS02; GHS07 Biosynth Q-102312
      GHS02; GHS07; GHS09 Novochemy [NC-05566]
      H228; H302 Biosynth Q-102312
      H228-H315-H319-H335 Alfa Aesar L19638
      H332; H403 Novochemy [NC-05566]
      IRRITANT Alfa Aesar L19638
      IRRITANT Matrix Scientific 073690
      Irritant/Highly Flammable/Keep Cold SynQuest 3H32-1-J3, 67720
      P210 Biosynth Q-102312
      P210-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar L19638
      P305+P351+P338; P376; P270 Novochemy [NC-05566]
      R52/53 Novochemy [NC-05566]
      Warning Alfa Aesar L19638
      Warning Biosynth Q-102312
      Warning Novochemy [NC-05566]
  • Gas Chromatography
    • Retention Index (Kovats):

      781 (estimated with error: 83) NIST Spectra mainlib_810
      864 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 2036411; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 325-328., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 110 C; CAS no: 2036411; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Kuz'menko, T.E.; Krikunova, N.I., The influence of alkyl substituents on the chromatographic indicator of self-association of N-containing heterocyclic compounds, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 321-324.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 153.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 43.3±5.1 °C
Index of Refraction: 1.503
Molar Refractivity: 27.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.71
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.72
Polar Surface Area: 26 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 92.2±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) =  0.49
    Log Kow (Exper. database match) =  0.01
       Exper. Ref:  Yamagami,C et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84  (Modified Grain method)
    MP  (exp database):  30.5 deg C
    BP  (exp database):  153 deg C
    Subcooled liquid VP: 3.18 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):  1.191e+005
       log Kow used: 0.01 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9037e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.953E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (exp database)
  Log Kaw used:  -3.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7574
   Biowin2 (Non-Linear Model)     :   0.9046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9163  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4983
   Biowin6 (MITI Non-Linear Model):   0.6169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  424 Pa (3.18 mm Hg)
  Log Koa (Koawin est  ): 3.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-009 
       Octanol/air (Koa) model:  1.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-007 
       Mackay model           :  5.66E-007 
       Octanol/air (Koa) model:  1.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7364 E-12 cm3/molecule-sec
      Half-Life =    14.524 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.11E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.05
      Log Koc:  1.463 

 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: 0.01 (expkow database)

 Volatilization from Water:
    Henry LC:  3.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      177.4  hours   (7.391 days)
    Half-Life from Model Lake :       2017  hours   (84.02 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.48            348          1000       
   Water     44.5            360          1000       
   Soil      48              720          1000       
   Sediment  0.0821          3.24e+003    0          
     Persistence Time: 376 hr




                    

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