ChemSpider 2D Image | methyl 7-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylate | C10H9N3O4

methyl 7-methyl-2,4-dioxo-1H,2H,3H,4H-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 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
MFCD08558294
MolPort-002-773-079
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    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
    
    
    
    
                        

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