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ChemSpider 2D Image | 8-Methoxy-4-methyl-1,2,5,6-tetrahydro-3H-pyrido[1,2-a]quinolin-3-one | C15H17NO2

8-Methoxy-4-methyl-1,2,5,6-tetrahydro-3H-pyrido[1,2-a]quinolin-3-one

  • Molecular FormulaC15H17NO2
  • Average mass243.301 Da
  • Monoisotopic mass243.125931 Da
  • ChemSpider ID9335974

More details:

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

3H-Benzo[c]quinolizin-3-one, 1,2,5,6-tetrahydro-8-methoxy-4-methyl- [ACD/Index Name]
8-Methoxy-4-methyl-1,2,5,6-tetrahydro-3H-pyrido[1,2-a]chinolin-3-on [German] [ACD/IUPAC Name]
8-Méthoxy-4-méthyl-1,2,5,6-tétrahydro-3H-pyrido[1,2-a]quinoléin-3-one [French] [ACD/IUPAC Name]
8-Methoxy-4-methyl-1,2,5,6-tetrahydro-3H-pyrido[1,2-a]quinolin-3-one [ACD/IUPAC Name]
8-Methoxy-4-methyl-1,2,5,6-tetrahydro-pyrido[1,2-a]quinolin-3-one
CHEMBL118091

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 197.9±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.37
ACD/KOC (pH 5.5): 607.81
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.37
ACD/KOC (pH 7.4): 607.84
Polar Surface Area: 30 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 202.2±5.0 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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-006  (Modified Grain method)
    Subcooled liquid VP: 6.99E-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):  50.97
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.711 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.850E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -7.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6199
   Biowin2 (Non-Linear Model)     :   0.4263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2454
   Biowin6 (MITI Non-Linear Model):   0.1000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3799
 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):  0.00932 Pa (6.99E-005 mm Hg)
  Log Koa (Koawin est  ): 10.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000322 
       Octanol/air (Koa) model:  0.00449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  0.264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3535 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.1
      Log Koc:  2.335 

 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 = 1.738 (BCF = 54.66)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.612E+005  hours   (1.922E+004 days)
    Half-Life from Model Lake : 5.032E+006  hours   (2.097E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.0121          1.32         1000       
   Water     13.6            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.456           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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