ChemSpider 2D Image | 3-Ethyl-2,6-dimethyl-4H-pyrido(1,2-a)pyrimidin-4-one | C12H14N2O

3-Ethyl-2,6-dimethyl-4H-pyrido(1,2-a)pyrimidin-4-one

  • Molecular FormulaC12H14N2O
  • Average mass202.252 Da
  • Monoisotopic mass202.110611 Da
  • ChemSpider ID84316

More details:






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

3-Ethyl-2,6-dimethyl-4H-pyrido(1,2-a)pyrimidin-4-one
3-Ethyl-2,6-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-on [German] [ACD/IUPAC Name]
3-Ethyl-2,6-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one [ACD/IUPAC Name]
3-Éthyl-2,6-diméthyl-4H-pyrido[1,2-a]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrido(1,2-a)pyrimidin-4-one, 3-ethyl-2,6-dimethyl-
4H-Pyrido[1,2-a]pyrimidin-4-one, 3-ethyl-2,6-dimethyl- [ACD/Index Name]
2,6-dimethyl-3-ethyl-4-oxo-4h-pyrido[1,2-a]pyrimidine
3-ethyl-2,6-dimethyl-5-hydropyridino[1,2-a]pyrimidin-4-one
70381-39-4 [RN]
70381-44-1 [RN]

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

CH 150 [DBID]
CH-150 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 317.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 145.5±23.2 °C
Index of Refraction: 1.586
Molar Refractivity: 60.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.12
ACD/KOC (pH 5.5): 263.21
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.60
ACD/KOC (pH 7.4): 313.73
Polar Surface Area: 33 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 178.9±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) =  2.28
    Log Kow (Exper. database match) =  1.86
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  1099
       log Kow used: 1.86 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  344.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.342E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (exp database)
  Log Kaw used:  -6.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8614
   Biowin2 (Non-Linear Model)     :   0.9442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7614  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3063
   Biowin6 (MITI Non-Linear Model):   0.1354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1651
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 8.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  5.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.00453 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.4733 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2313
      Log Koc:  3.364 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.732 (BCF = 5.398)
       log Kow used: 1.86 (expkow database)

 Volatilization from Water:
    Henry LC:  7.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+005  hours   (4535 days)
    Half-Life from Model Lake : 1.188E+006  hours   (4.948E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0339          0.977        1000       
   Water     30              900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  0.0996          8.1e+003     0          
     Persistence Time: 958 hr




                    

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