ChemSpider 2D Image | Methyl 5-{4-[benzyl(ethyl)amino]phenyl}-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate | C27H30N4O4

Methyl 5-{4-[benzyl(ethyl)amino]phenyl}-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate

  • Molecular FormulaC27H30N4O4
  • Average mass474.552 Da
  • Monoisotopic mass474.226715 Da
  • ChemSpider ID2666087

More details:

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

5-{4-[Benzyl(éthyl)amino]phényl}-1,3,7-triméthyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-{4-[benzyl(ethyl)amino]phenyl}-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Methyl-5-{4-[benzyl(ethyl)amino]phenyl}-1,3,7-trimethyl-2,4-dioxo-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, 5-[4-[ethyl(phenylmethyl)amino]phenyl]-1,2,3,4,5,8-hexahydro-1,3,7-trimethyl-2,4-dioxo-, methyl ester [ACD/Index Name]
371138-35-1 [RN]
methyl 5-(4-(benzyl(ethyl)amino)phenyl)-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
methyl 5-[4-[benzyl(ethyl)amino]phenyl]-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
methyl 5-{4-[benzyl(ethyl)amino]phenyl}-1,3,7-trimethyl-2,4-dioxo-1H,2H,3H,4H,5H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
methyl 5-{4-[ethylbenzylamino]phenyl}-1,3,7-trimethyl-2,4-dioxo-1,3,5,8-tetrahydropyridino[2,3-d]pyrimidine-6-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 634.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.7±3.0 kJ/mol
    Flash Point: 337.3±34.3 °C
    Index of Refraction: 1.647
    Molar Refractivity: 133.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 592.24
    ACD/KOC (pH 5.5): 3133.68
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 753.21
    ACD/KOC (pH 7.4): 3985.35
    Polar Surface Area: 82 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 60.1±5.0 dyne/cm
    Molar Volume: 366.1±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-015  (Modified Grain method)
    Subcooled liquid VP: 1.33E-012 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):  0.6251
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90742 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8271
   Biowin2 (Non-Linear Model)     :   0.8338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0075  (months      )
   Biowin4 (Primary Survey Model) :   3.0837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3475
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9909
 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):  1.77E-010 Pa (1.33E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.1135 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.323 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.064E+004
      Log Koc:  4.783 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.205 (BCF = 160.2)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.456E+011  hours   (3.523E+010 days)
    Half-Life from Model Lake : 9.225E+012  hours   (3.844E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.00657         0.669        1000       
   Water     10.5            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  1.79            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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