ChemSpider 2D Image | 3-Carboethoxy-4H-pyrido[1,2-a]pyrimidin-4-one | C11H10N2O3

3-Carboethoxy-4H-pyrido[1,2-a]pyrimidin-4-one

  • Molecular FormulaC11H10N2O3
  • Average mass218.209 Da
  • Monoisotopic mass218.069138 Da
  • ChemSpider ID311702

More details:

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

32092-18-5 [RN]
3-Carboethoxy-4H-pyrido[1,2-a]pyrimidin-4-one
4H-Pyrido[1,2-a]pyrimidine-3-carboxylic acid, 4-oxo-, ethyl ester [ACD/Index Name]
4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylic acid ethyl ester
ETHYL 4-OXO-4H-PYRIDO(1,2-A)PYRIMIDINE-3-CARBOXYLATE
Ethyl 4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
MFCD02102304 [MDL number]
[32092-18-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-349/15373098 [DBID]
CCRIS 4693 [DBID]
NSC518312 [DBID]
ZINC00340564 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 354.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.3±30.7 °C
Index of Refraction: 1.606
Molar Refractivity: 58.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 46.79
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 46.80
Polar Surface Area: 59 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 168.4±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-006  (Modified Grain method)
    Subcooled liquid VP: 5.56E-005 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):  1088
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6137.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -9.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0280
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8029  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9673  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6141
   Biowin6 (MITI Non-Linear Model):   0.5373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0189
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00741 Pa (5.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000405 
       Octanol/air (Koa) model:  0.00342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0144 
       Mackay model           :  0.0314 
       Octanol/air (Koa) model:  0.215 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2488 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.293 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.6
      Log Koc:  2.369 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.902E+008  hours   (1.209E+007 days)
    Half-Life from Model Lake : 3.166E+009  hours   (1.319E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.07e-005       2.37         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

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