ChemSpider 2D Image | 6-Benzyl-6,6a-dihydroisoindolo[2,1-a]quinazoline-5,11-dione | C22H16N2O2

6-Benzyl-6,6a-dihydroisoindolo[2,1-a]quinazoline-5,11-dione

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID2753731

More details:

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

6-Benzyl-6,6a-dihydroisoindolo[2,1-a]chinazolin-5,11-dion [German] [ACD/IUPAC Name]
6-Benzyl-6,6a-dihydroisoindolo[2,1-a]quinazoline-5,11-dione [ACD/IUPAC Name]
6-Benzyl-6,6a-dihydroisoindolo[2,1-a]quinazoline-5,11-dione [French] [ACD/IUPAC Name]
6-Benzyl-6,6a-dihydro-isoindolo[2,1-a]quinazoline-5,11-dione
Isoindolo[2,1-a]quinazoline-5,11-dione, 6,6a-dihydro-6-(phenylmethyl)- [ACD/Index Name]
11-benzyl-5,11,10b-trihydroisoindolino[2,1-a]quinazoline-6,12-dione

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

BAS 03023707 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 269.8±22.5 °C
Index of Refraction: 1.741
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.01
ACD/KOC (pH 5.5): 1533.11
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.01
ACD/KOC (pH 7.4): 1533.11
Polar Surface Area: 41 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 244.2±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-012  (Modified Grain method)
    Subcooled liquid VP: 1.41E-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):  87.03
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.824E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -8.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1339
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3606  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7724  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0059
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2963
 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):  1.88E-007 Pa (1.41E-009 mm Hg)
  Log Koa (Koawin est  ): 10.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16 
       Octanol/air (Koa) model:  0.00428 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0815 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7167
      Log Koc:  3.855 

 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 = 1.022 (BCF = 10.53)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.427E+006  hours   (1.845E+005 days)
    Half-Life from Model Lake : 4.829E+007  hours   (2.012E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.155           4.27         1000       
   Water     24.2            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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