ChemSpider 2D Image | 3-(Ethoxycarbonyl)-6,7,8,9-tetrahydro-1,6-dimethyl-4-oxo-4H-pyrido(1,2-a)pyrimidinium | C13H19N2O3


  • Molecular FormulaC13H19N2O3
  • Average mass251.301 Da
  • Monoisotopic mass251.139023 Da
  • ChemSpider ID64949
  • Charge - Charge

More details:

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

252-644-9 [EINECS]
3-(Ethoxycarbonyl)-1,6-dimethyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-1-ium [ACD/IUPAC Name]
3-(Ethoxycarbonyl)-1,6-dimethyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-1-ium [German] [ACD/IUPAC Name]
3-(Éthoxycarbonyl)-1,6-diméthyl-4-oxo-6,7,8,9-tétrahydro-4H-pyrido[1,2-a]pyrimidin-1-ium [French] [ACD/IUPAC Name]
4H-Pyrido[1,2-a]pyrimidinium, 3-(ethoxycarbonyl)-6,7,8,9-tetrahydro-1,6-dimethyl-4-oxo- [ACD/Index Name]
pyrido[1,2-a]pyrimidin-5-ium, 3-(ethoxycarbonyl)-1,4,6,7,8,9-hexahydro-1,6-dimethyl-4-oxo-
35615-72-6 [RN]

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

Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 50 Å2
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-011  (Modified Grain method)
    Subcooled liquid VP: 6.94E-009 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):  1e+006
       log Kow used: -4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1393.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.716E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.07  (KowWin est)
  Log Kaw used:  -16.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0122
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7298  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9196  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5541
   Biowin6 (MITI Non-Linear Model):   0.4885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6045
 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):  9.25E-007 Pa (6.94E-009 mm Hg)
  Log Koa (Koawin est  ): 12.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5035 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.350 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  638.6
      Log Koc:  2.805 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.214E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.834  years  
  Kb Half-Life at pH 7:      68.343  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.292E+015  hours   (9.549E+013 days)
    Half-Life from Model Lake :   2.5E+016  hours   (1.042E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.08e-009       8.24         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr


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