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Search term: DATA_SOURCE in ('Planta Piloto de Química Fina. Universidad de Alcalá')
ChemSpider 2D Image | Methyl 4-pyrimidinecarboxylate | C6H6N2O2

Methyl 4-pyrimidinecarboxylate

  • Molecular FormulaC6H6N2O2
  • Average mass138.124 Da
  • Monoisotopic mass138.042923 Da
  • ChemSpider ID222851

More details:

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

2450-08-0 [RN]
4-Pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-Pyrimidinecarboxylic acid, methyl ester [ACD/Index Name]
methyl 4-Pyrimidine Carboxylate
Methyl 4-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl pyrimidine-4-carboxylate
Methyl-4-pyrimidincarboxylat [German] [ACD/IUPAC Name]
Pyrimidine-4-carboxylicacidmethylester
[2450-08-0] [RN]
4-(Methoxycarbonyl)-1,3-diazine
More...

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

CCRIS 4693 [DBID]
NSC78314 [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: 224.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 89.4±19.8 °C
Index of Refraction: 1.513
Molar Refractivity: 34.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.57
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.57
Polar Surface Area: 52 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 113.8±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) =  -0.22
    Log Kow (Exper. database match) =  -0.27
       Exper. Ref:  Yamagami,C et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Modified Grain method)
    Subcooled liquid VP: 0.162 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):  1.45e+005
       log Kow used: -0.27 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (exp database)
  Log Kaw used:  -6.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8560
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0341  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8774  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6700
   Biowin6 (MITI Non-Linear Model):   0.7964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  21.6 Pa (0.162 mm Hg)
  Log Koa (Koawin est  ): 5.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-007 
       Octanol/air (Koa) model:  1.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-006 
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  1.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2915 E-12 cm3/molecule-sec
      Half-Life =    36.694 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.27 (expkow database)

 Volatilization from Water:
    Henry LC:  1.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.66E+004  hours   (1525 days)
    Half-Life from Model Lake : 3.994E+005  hours   (1.664E+004 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       0.428           881          1000       
   Water     39.1            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 565 hr

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