ChemSpider 2D Image | 6-Methylisoindolo[2,1-a]quinazolin-5(6H)-one | C16H12N2O

6-Methylisoindolo[2,1-a]quinazolin-5(6H)-one

  • Molecular FormulaC16H12N2O
  • Average mass248.279 Da
  • Monoisotopic mass248.094955 Da
  • ChemSpider ID3178040

More details:

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

26963-26-8 [RN]
6-Methylisoindolo[2,1-a]chinazolin-5(6H)-on [German] [ACD/IUPAC Name]
6-Methylisoindolo[2,1-a]quinazolin-5(6H)-one [ACD/IUPAC Name]
6-Méthylisoindolo[2,1-a]quinazolin-5(6H)-one [French] [ACD/IUPAC Name]
Isoindolo[2,1-a]quinazolin-5(6H)-one, 6-methyl- [ACD/Index Name]
6-methyl-5,6-dihydroisoindolo[2,1-a]quinazolin-5-one
6-methyl-5H,6H-isoindolo[2,1-a]quinazolin-5-one
6-Methyl-6H-isoindolo[2,1-a]quinazolin-5-one
6-methylisoindolo[2,1-a]quinazolin-5-one
MFCD00525118 [MDL number]

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

ZINC01506469 [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: 475.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.6±23.7 °C
Index of Refraction: 1.696
Molar Refractivity: 74.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.88
ACD/KOC (pH 5.5): 1391.20
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.88
ACD/KOC (pH 7.4): 1391.20
Polar Surface Area: 25 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 194.1±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-008  (Modified Grain method)
    Subcooled liquid VP: 9.58E-007 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):  2.802
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.460E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -11.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8395
   Biowin2 (Non-Linear Model)     :   0.8979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1745
   Biowin6 (MITI Non-Linear Model):   0.0657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6702
 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):  0.000128 Pa (9.58E-007 mm Hg)
  Log Koa (Koawin est  ): 14.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.653 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6455 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.693E+004
      Log Koc:  4.229 

 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 = 1.848 (BCF = 70.46)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+010  hours   (5.661E+008 days)
    Half-Life from Model Lake : 1.482E+011  hours   (6.176E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       1.09e-006       1.26         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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