ChemSpider 2D Image | 9B-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5(9bH)-one | C16H13ClN2O

9B-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5(9bH)-one

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID2271130

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

5H-Imidazo[2,1-a]isoindol-5-one, 9b-(4-chlorophenyl)-1,2,3,9b-tetrahydro- [ACD/Index Name]
6038-49-9 [RN]
9b-(4-Chlorophenyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one [ACD/IUPAC Name]
9b-(4-Chlorophényl)-1,2,3,9b-tétrahydro-5H-imidazo[2,1-a]isoindol-5-one [French] [ACD/IUPAC Name]
9B-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5(9bH)-one
9b-(4-Chlorphenyl)-1,2,3,9b-tetrahydro-5H-imidazo[2,1-a]isoindol-5-on [German] [ACD/IUPAC Name]
MFCD00990272 [MDL number]
(9bS)-9b-(4-chlorophenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one
1M-541S
9??-(4-Chlorophenyl)-1,2,3,9??-tetrahydro-5H-imidazo[2,1-a]isoindol-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0014109 [DBID]
MLS000081917 [DBID]
SMR000062988 [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: 455.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.3±28.7 °C
    Index of Refraction: 1.710
    Molar Refractivity: 78.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.41
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 4.18
    ACD/KOC (pH 5.5): 58.10
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 23.82
    ACD/KOC (pH 7.4): 330.80
    Polar Surface Area: 32 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 200.5±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-008  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  110.2
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.936E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -9.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6096
   Biowin2 (Non-Linear Model)     :   0.2744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1214  (months      )
   Biowin4 (Primary Survey Model) :   3.3668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2039
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2945
 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):  0.000124 Pa (9.31E-007 mm Hg)
  Log Koa (Koawin est  ): 12.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.466 
       Mackay model           :  0.659 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.4138 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.263E+004
      Log Koc:  4.101 

 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 = 1.225 (BCF = 16.81)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+008  hours   (5.586E+006 days)
    Half-Life from Model Lake : 1.462E+009  hours   (6.093E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       9.25e-005       3.04         1000       
   Water     14.7            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  0.126           1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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