ChemSpider 2D Image | Isopropyl 1,3,7-trimethyl-2,4-dioxo-5-(3-pyridinyl)-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate | C19H22N4O4

Isopropyl 1,3,7-trimethyl-2,4-dioxo-5-(3-pyridinyl)-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate

  • Molecular FormulaC19H22N4O4
  • Average mass370.402 Da
  • Monoisotopic mass370.164093 Da
  • ChemSpider ID2261854

More details:






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

1,3,7-Triméthyl-2,4-dioxo-5-(3-pyridinyl)-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 1,3,7-trimethyl-2,4-dioxo-5-(3-pyridinyl)-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Isopropyl 1,3,7-trimethyl-2,4-dioxo-5-(pyridin-3-yl)-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
Isopropyl-1,3,7-trimethyl-2,4-dioxo-5-(3-pyridinyl)-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-6-carboxylic acid, 1,2,3,4,5,8-hexahydro-1,3,7-trimethyl-2,4-dioxo-5-(3-pyridinyl)-, 1-methylethyl ester [ACD/Index Name]
1,3,7-Trimethyl-2,4-dioxo-5-pyridin-3-yl-1,2,3,4,5,8-hexahydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid isopropyl ester
622362-40-7 [RN]
methylethyl 1,3,7-trimethyl-2,4-dioxo-5-(3-pyridyl)-1,3,5,8-tetrahydropyridino[2,3-d]pyrimidine-6-carboxylate
propan-2-yl 1,3,7-trimethyl-2,4-dioxo-5-(pyridin-3-yl)-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
propan-2-yl 1,3,7-trimethyl-2,4-dioxo-5-pyridin-3-yl-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.5±32.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 97.7±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.14
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.42
    ACD/KOC (pH 5.5): 227.95
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.05
    ACD/KOC (pH 7.4): 253.71
    Polar Surface Area: 92 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 59.2±5.0 dyne/cm
    Molar Volume: 279.1±5.0 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) =  1.42
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  557.59  (Adapted Stein & Brown method)
        Melting Pt (deg C):  239.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.46E-012  (Modified Grain method)
        Subcooled liquid VP: 9.29E-010 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):  5739
           log Kow used: 1.42 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  6391.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.90E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.788E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.42  (KowWin est)
      Log Kaw used:  -14.797  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.217
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7993
       Biowin2 (Non-Linear Model)     :   0.8673
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2562  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4983  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0718
       Biowin6 (MITI Non-Linear Model):   0.0033
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7995
     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):  1.24E-007 Pa (9.29E-010 mm Hg)
      Log Koa (Koawin est  ): 16.217
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  24.2 
           Octanol/air (Koa) model:  4.05E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 109.4676 E-12 cm3/molecule-sec
          Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.173 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
          Half-Life =     0.077 Days (at 7E11 mol/cm3)
          Half-Life =      1.860 Hrs
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2249
          Log Koc:  3.352 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.469E-003  L/mol-sec
      Kb Half-Life at pH 8:      14.952  years  
      Kb Half-Life at pH 7:     149.517  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.390 (BCF = 2.457)
           log Kow used: 1.42 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.889E+013  hours   (1.204E+012 days)
        Half-Life from Model Lake : 3.152E+014  hours   (1.313E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.95  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.86  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       7e-007          1.04         1000       
       Water     34.4            900          1000       
       Soil      65.5            1.8e+003     1000       
       Sediment  0.0834          8.1e+003     0          
         Persistence Time: 1.16e+003 hr
    
    
    
    
                        

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