ChemSpider 2D Image | Methyl 1,2,3,4-tetrahydro-7-methoxy-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate | C12H13N3O5

Methyl 1,2,3,4-tetrahydro-7-methoxy-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

  • Molecular FormulaC12H13N3O5
  • Average mass279.249 Da
  • Monoisotopic mass279.085510 Da
  • ChemSpider ID718309

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

57821-25-7 [RN]
7-Méthoxy-1,3-diméthyl-2,4-dioxo-1,2,3,4-tétrahydropyrido[2,3-d]pyrimidine-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 1,2,3,4-tetrahydro-7-methoxy-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
Methyl 7-methoxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylate [ACD/IUPAC Name]
Methyl-7-methoxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-carboxylat [German] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-5-carboxylic acid, 1,2,3,4-tetrahydro-7-methoxy-1,3-dimethyl-2,4-dioxo-, methyl ester [ACD/Index Name]
AC1LGJ5P
CHEMBL1501341
HMS2522F22
MCULE-2308179546
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-323/13887497 [DBID]
MLS000701626 [DBID]
SMR000224560 [DBID]
ZINC00339560 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 463.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.8±31.5 °C
    Index of Refraction: 1.564
    Molar Refractivity: 67.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.27
    ACD/KOC (pH 5.5): 98.33
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.27
    ACD/KOC (pH 7.4): 98.33
    Polar Surface Area: 89 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 206.5±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-009  (Modified Grain method)
    Subcooled liquid VP: 2.64E-007 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):  504.8
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4765.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.195E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -12.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7661
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3967
   Biowin6 (MITI Non-Linear Model):   0.1162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4133
 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):  3.52E-005 Pa (2.64E-007 mm Hg)
  Log Koa (Koawin est  ): 14.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0852 
       Octanol/air (Koa) model:  31.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.755 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4015 E-12 cm3/molecule-sec
      Half-Life =     1.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.813 (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 = 0.658 (BCF = 4.548)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.976E+010  hours   (3.74E+009 days)
    Half-Life from Model Lake : 9.792E+011  hours   (4.08E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       6.1e-007        30.6         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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