ChemSpider 2D Image | 11H-Pyrido[2,1-b]quinazolin-11-one | C12H8N2O

11H-Pyrido[2,1-b]quinazolin-11-one

  • Molecular FormulaC12H8N2O
  • Average mass196.205 Da
  • Monoisotopic mass196.063660 Da
  • ChemSpider ID61753

More details:

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

11H-Pyrido[2,1-b]chinazolin-11-on [German] [ACD/IUPAC Name]
11H-Pyrido[2,1-b]quinazolin-11-one [ACD/Index Name] [ACD/IUPAC Name]
11H-Pyrido[2,1-b]quinazolin-11-one [French] [ACD/Index Name] [ACD/IUPAC Name]
578-96-1 [RN]
10-hydropyridino[2,1-b]quinazolin-11-one
11H-pyrido quinazolin-11-one
11H-pyrido(2,1-b)quinazolin-11-one
11H-PYRIDO-[2,1-B]QUINAZOLIN-11-ONE
11-PQ
AC1L29TA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3312/0140781 [DBID]
ZINC00111199 [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: 376.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 181.7±23.2 °C
    Index of Refraction: 1.684
    Molar Refractivity: 58.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 11.18
    ACD/KOC (pH 5.5): 195.93
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 11.18
    ACD/KOC (pH 7.4): 195.93
    Polar Surface Area: 33 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 153.0±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) =  1.22
    Log Kow (Exper. database match) =  2.08
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-006  (Modified Grain method)
    Subcooled liquid VP: 6.45E-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):  765.6
       log Kow used: 2.08 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1130.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.774E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (exp database)
  Log Kaw used:  -7.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8643
   Biowin2 (Non-Linear Model)     :   0.9485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7701  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3127
   Biowin6 (MITI Non-Linear Model):   0.1600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4076
 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):  0.0086 Pa (6.45E-005 mm Hg)
  Log Koa (Koawin est  ): 9.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000349 
       Octanol/air (Koa) model:  0.000782 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0124 
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  0.0589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.3189 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.390 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1226
      Log Koc:  3.089 

 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 = 0.902 (BCF = 7.973)
       log Kow used: 2.08 (expkow database)

 Volatilization from Water:
    Henry LC:  9.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.885E+005  hours   (3.702E+004 days)
    Half-Life from Model Lake : 9.693E+006  hours   (4.039E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.00823         2.57         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0939          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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