ChemSpider 2D Image | Ethyl (2E)-2-[(4-fluorobenzoyl)imino]-5-oxo-1-pentyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate | C26H25FN4O4

Ethyl (2E)-2-[(4-fluorobenzoyl)imino]-5-oxo-1-pentyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate

  • Molecular FormulaC26H25FN4O4
  • Average mass476.500 Da
  • Monoisotopic mass476.185974 Da
  • ChemSpider ID1528110
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-[(4-Fluorobenzoyl)imino]-5-oxo-1-pentyl-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-fluorobenzoyl)imino]-1,5-dihydro-5-oxo-1-pentyl-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-2-[(4-fluorobenzoyl)imino]-5-oxo-1-pentyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-(2E)-2-[(4-fluorbenzoyl)imino]-5-oxo-1-pentyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
(E)-ethyl 2-((4-fluorobenzoyl)imino)-5-oxo-1-pentyl-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
846061-56-1 [RN]
ethyl 2-[(4-fluorobenzoyl)imino]-5-oxo-1-pentyl-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.5±34.3 °C
Index of Refraction: 1.624
Molar Refractivity: 129.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 236.24
ACD/KOC (pH 5.5): 1739.60
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 236.24
ACD/KOC (pH 7.4): 1739.63
Polar Surface Area: 92 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 367.1±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-014  (Modified Grain method)
    Subcooled liquid VP: 1.38E-011 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):  1.245
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -11.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2035
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1235  (months      )
   Biowin4 (Primary Survey Model) :   3.8772  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0940
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6562
 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):  1.84E-009 Pa (1.38E-011 mm Hg)
  Log Koa (Koawin est  ): 14.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+003 
       Octanol/air (Koa) model:  218 
   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 = 213.5481 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.160000 E-17 cm3/molecule-sec
      Half-Life =     0.988 Days (at 7E11 mol/cm3)
      Half-Life =     23.710 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    :  4.698E+006
      Log Koc:  6.672 

 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 = 1.924 (BCF = 83.89)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.803E+010  hours   (7.511E+008 days)
    Half-Life from Model Lake : 1.966E+011  hours   (8.194E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.0181          1.14         1000       
   Water     12.2            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.837           1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

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