ChemSpider 2D Image | methyl 4-hydroxy-7-methyl-2-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate | C10H9N3O4

methyl 4-hydroxy-7-methyl-2-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate

  • Molecular FormulaC10H9N3O4
  • Average mass235.196 Da
  • Monoisotopic mass235.059311 Da
  • ChemSpider ID12556806

More details:

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

938022-33-4 [RN]
methyl 4-hydroxy-7-methyl-2-oxo-2H,3H-pyrido[2,3-d]pyrimidine-5-carboxylate
methyl 4-hydroxy-7-methyl-2-oxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylate
methyl 7-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate
pyrido[2,3-d]pyrimidine-5-carboxylic acid, 1,2,3,4-tetrahydro-7-methyl-2,4-dioxo-, methyl ester
AKOS005167660
MCULE-7883352803
methyl 7-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylate
methyl 7-methyl-2,4-dioxo-1,3-dihydropyridino[2,3-d]pyrimidine-5-carboxylate
methyl 7-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-5-carboxylate
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.571
    Molar Refractivity: 55.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.18
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.27
    ACD/KOC (pH 5.5): 41.36
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.24
    ACD/KOC (pH 7.4): 40.25
    Polar Surface Area: 97 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 168.7±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-010  (Modified Grain method)
    Subcooled liquid VP: 4.66E-008 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):  3865
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16577 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.244E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -13.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7099
   Biowin2 (Non-Linear Model)     :   0.9363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3727
   Biowin6 (MITI Non-Linear Model):   0.1381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1022
 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):  6.21E-006 Pa (4.66E-008 mm Hg)
  Log Koa (Koawin est  ): 14.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6143 E-12 cm3/molecule-sec
      Half-Life =     1.905 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (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 = 0.083 (BCF = 1.21)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.803E+012  hours   (7.513E+010 days)
    Half-Life from Model Lake : 1.967E+013  hours   (8.196E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.74e-007       45.7         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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