ChemSpider 2D Image | 4-Methylpyrimidine | C5H6N2

4-Methylpyrimidine

  • Molecular FormulaC5H6N2
  • Average mass94.115 Da
  • Monoisotopic mass94.053101 Da
  • ChemSpider ID17867

More details:






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

222-344-2 [EINECS]
3438-46-8 [RN]
4-(Tributylstannyl)pyrimidine [ACD/IUPAC Name]
4-Methylpyrimidin [German] [ACD/IUPAC Name]
4-Methylpyrimidine [ACD/IUPAC Name]
4-Méthylpyrimidine [French] [ACD/IUPAC Name]
MFCD00006115 [MDL number]
Pyrimidine, 4-(tributylstannyl)- [ACD/Index Name]
Pyrimidine, 4-methyl- [ACD/Index Name]
[3438-46-8]
More...

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

127493_ALDRICH [DBID]
69080_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC02026722 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Liquid Novochemy [NC-11937]
    • Safety:

      10 Alfa Aesar A13170
      20/21/22 Novochemy [NC-11937]
      20/21/36/37/39 Novochemy [NC-11937]
      3 Alfa Aesar A13170
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13170
      GHS07; GHS09 Novochemy [NC-11937]
      H226 Alfa Aesar A13170
      H302+H312+H332 W&J PharmaChem, Inc. [204451]
      H332; H403 Novochemy [NC-11937]
      IRRITANT Matrix Scientific 032435
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A13170
      P261; P262 Biosynth Q-101884
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [204451]
      P305+P351+P338; P376; P270 Novochemy [NC-11937]
      R52/53 Novochemy [NC-11937]
      T Abblis Chemicals AB1002284
      TBC SynQuest 3H32-1-9Z
      Warning Alfa Aesar A13170
      Warning Novochemy [NC-11937]
  • Gas Chromatography
    • Retention Index (Kovats):

      781 (estimated with error: 83) NIST Spectra mainlib_230586, replib_809
      827 (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: 3438468; 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: 3438468; 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
    • Retention Index (Linear):

      819 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 3438468; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      853 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=> 3C/min => 209C=>20C/min => 280C; CAS no: 3438468; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lu, C.-Y.; Hao, Z.; Payne, R.; Ho, C.-T., Effects of water content on volatile generation and peptide degradation in the Maillard reaction of glycine, diglycine, and triglycine, J. Agric. Food Chem., 53, 2005, 6443-6447.) NIST Spectra nist ri
      1328 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 3438468; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 142.0±0.0 °C at 760 mmHg
Vapour Pressure: 7.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 40.6±0.0 °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): 29.70
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) =  0.16
       Exper. Ref:  Hansch,C et al. (1995)

 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):  4.61  (Modified Grain method)
    MP  (exp database):  32 deg C
    BP  (exp database):  142 deg C
    Subcooled liquid VP: 5.33 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):  8.869e+004
       log Kow used: 0.16 (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]:  6.437E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.16  (exp database)
  Log Kaw used:  -3.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.041
      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):  711 Pa (5.33 mm Hg)
  Log Koa (Koawin est  ): 4.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E-009 
       Octanol/air (Koa) model:  2.7E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-007 
       Mackay model           :  3.38E-007 
       Octanol/air (Koa) model:  2.16E-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): 2.45E-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: 0.16 (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       7.46            348          1000       
   Water     44.3            360          1000       
   Soil      48.2            720          1000       
   Sediment  0.0821          3.24e+003    0          
     Persistence Time: 377 hr




                    

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