ChemSpider 2D Image | 1,3-Dimethyl-5-(4-nitrophenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-yl propionate | C25H20N4O6

1,3-Dimethyl-5-(4-nitrophenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-yl propionate

  • Molecular FormulaC25H20N4O6
  • Average mass472.449 Da
  • Monoisotopic mass472.138275 Da
  • ChemSpider ID3057736

More details:

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

1,3-Dimethyl-5-(4-nitrophenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-yl propionate [ACD/IUPAC Name]
1,3-Dimethyl-5-(4-nitrophenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-ylpropionat [German] [ACD/IUPAC Name]
1H-Indeno[2',1':5,6]pyrido[2,3-d]pyrimidine-2,4(3H,5H)-dione, 1,3-dimethyl-5-(4-nitrophenyl)-6-(1-oxopropoxy)- [ACD/Index Name]
Propionate de 1,3-diméthyl-5-(4-nitrophényl)-2,4-dioxo-2,3,4,5-tétrahydro-1H-indéno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-yle [French] [ACD/IUPAC Name]
1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-1,3,5-trihydroindeno[2,1-e]pyrimidino[4,5-b]pyridin-6-yl propanoate
1,3-dimethyl-5-(4-nitrophenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-yl propanoate
364740-39-6 [RN]
Propionic acid 1,3-dimethyl-5-(4-nitro-phenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-6-yl ester

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 646.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 345.1±34.3 °C
    Index of Refraction: 1.712
    Molar Refractivity: 125.0±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 5.20
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2203.83
    ACD/KOC (pH 5.5): 8601.21
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2205.32
    ACD/KOC (pH 7.4): 8607.02
    Polar Surface Area: 125 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 61.1±7.0 dyne/cm
    Molar Volume: 319.4±7.0 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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-016  (Modified Grain method)
    Subcooled liquid VP: 5.78E-013 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):  0.03865
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.750E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -12.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4464
   Biowin2 (Non-Linear Model)     :   0.1748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0509  (months      )
   Biowin4 (Primary Survey Model) :   3.2181  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4306
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2637
 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):  7.71E-011 Pa (5.78E-013 mm Hg)
  Log Koa (Koawin est  ): 17.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E+004 
       Octanol/air (Koa) model:  1.32E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.9889 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.958 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.539E+005
      Log Koc:  5.405 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.323E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.629  days   
  Kb Half-Life at pH 7:       1.660  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.955 (BCF = 901.5)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.971E+011  hours   (2.071E+010 days)
    Half-Life from Model Lake : 5.423E+012  hours   (2.26E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0135          0.944        1000       
   Water     9.15            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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