ChemSpider 2D Image | 9b-phenyl-1H,2H,3H,5H,9bH-imidazo[2,1-a]isoindol-5-one | C16H14N2O

9b-phenyl-1H,2H,3H,5H,9bH-imidazo[2,1-a]isoindol-5-one

  • Molecular FormulaC16H14N2O
  • Average mass250.295 Da
  • Monoisotopic mass250.110611 Da
  • ChemSpider ID400738

More details:






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

1,2,3,9b-Tetrahydro-9b-phenyl-5H-imidazo[2,1-a]isoindol-5-one
5810-66-2 [RN]
5H-Imidazo[2,1-a]isoindol-5-one, 1,2,3,9b-tetrahydro-9b-phenyl- [ACD/Index Name]
9b-Phenyl-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-on [German] [ACD/IUPAC Name]
9b-Phenyl-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one [ACD/IUPAC Name]
9b-Phényl-1,2,3,9b-tétrahydro-5H-imidazo[2,1-a]isoindol-5-one [French] [ACD/IUPAC Name]
9b-phenyl-1H,2H,3H,5H,9bH-imidazo[2,1-a]isoindol-5-one
9b-phenyl-2,3,5,9b-tetrahydro-1H-imidazo[2,1-a]isoindol-5-one
MFCD00090314 [MDL number]
9b-phenyl-1,2,3,9b-tetrahydro-1H-imidazo[2,1-a]isoindol-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS005589 [DBID]
AIDS-005589 [DBID]
BAS 10320876 [DBID]
Maybridge1_003594 [DBID]
MLS000061664 [DBID]
SMR000069997 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 433.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 216.1±28.7 °C
Index of Refraction: 1.704
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 19.78
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.79
ACD/KOC (pH 7.4): 160.47
Polar Surface Area: 32 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 189.6±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-008  (Modified Grain method)
    Subcooled liquid VP: 2.69E-006 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):  612.6
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  395.49 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.989E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -9.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9365
   Biowin2 (Non-Linear Model)     :   0.9655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4262  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3084
   Biowin6 (MITI Non-Linear Model):   0.1047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7694
 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):  0.000359 Pa (2.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00836 
       Octanol/air (Koa) model:  0.0438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.232 
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  0.778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0640 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7797
      Log Koc:  3.892 

 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 = 0.729 (BCF = 5.36)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.309E+007  hours   (3.879E+006 days)
    Half-Life from Model Lake : 1.016E+009  hours   (4.232E+007 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       0.00014         2.95         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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