ChemSpider 2D Image | Ethyl (2E)-2-{[4-(2-methyl-2-propanyl)benzoyl]imino}-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate | C28H30N4O4

Ethyl (2E)-2-{[4-(2-methyl-2-propanyl)benzoyl]imino}-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate

  • Molecular FormulaC28H30N4O4
  • Average mass486.562 Da
  • Monoisotopic mass486.226715 Da
  • ChemSpider ID1551279

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-{[4-(2-Méthyl-2-propanyl)benzoyl]imino}-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylic acid, 2-[[4-(1,1-dimethylethyl)benzoyl]imino]-1,5-dihydro-5-oxo-1-propyl-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-2-{[4-(2-methyl-2-propanyl)benzoyl]imino}-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-(2E)-2-{[4-(2-methyl-2-propanyl)benzoyl]imino}-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]

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

EU-0054892 [DBID]
ZINC02494566 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 611.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.3±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 139.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 341.29
ACD/KOC (pH 5.5): 2263.65
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.29
ACD/KOC (pH 7.4): 2263.68
Polar Surface Area: 92 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 45.7±7.0 dyne/cm
Molar Volume: 399.1±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-015  (Modified Grain method)
    Subcooled liquid VP: 5.82E-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):  0.2572
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.273E-014 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)         :   0.7163
   Biowin2 (Non-Linear Model)     :   0.7590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9978  (months      )
   Biowin4 (Primary Survey Model) :   3.4267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0167
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9634
 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):  7.76E-010 Pa (5.82E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+003 
       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 = 187.8481 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 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    :  1.003E+007
      Log Koc:  7.001 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.483 (BCF = 304.4)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.683E+010  hours   (2.368E+009 days)
    Half-Life from Model Lake : 6.199E+011  hours   (2.583E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.016           1.26         1000       
   Water     10.5            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  4.33            1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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