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Search term: MF = 'C_{16}H_{11}ClN_{2}'
ChemSpider 2D Image | 2-(4-Chlorophenyl)-5H-imidazo[2,1-a]isoindole | C16H11ClN2

2-(4-Chlorophenyl)-5H-imidazo[2,1-a]isoindole

  • Molecular FormulaC16H11ClN2
  • Average mass266.725 Da
  • Monoisotopic mass266.061066 Da
  • ChemSpider ID796295

More details:

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

2-(4-Chlorophenyl)-5H-imidazo[2,1-a]isoindole [ACD/IUPAC Name]
2-(4-Chlorophényl)-5H-imidazo[2,1-a]isoindole [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-5H-imidazo[2,1-a]isoindol [German] [ACD/IUPAC Name]
5H-Imidazo[2,1-a]isoindole, 2-(4-chlorophenyl)- [ACD/Index Name]
312929-25-2 [RN]
MFCD00549948

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

ZINC00494919 [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: 489.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.9±31.5 °C
    Index of Refraction: 1.700
    Molar Refractivity: 77.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 655.90
    ACD/KOC (pH 5.5): 2925.66
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1359.51
    ACD/KOC (pH 7.4): 6064.12
    Polar Surface Area: 18 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 200.9±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-009  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  0.1372
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -5.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4381
   Biowin2 (Non-Linear Model)     :   0.0576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0569
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4324
 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):  5.41E-005 Pa (4.06E-007 mm Hg)
  Log Koa (Koawin est  ): 10.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  0.0032 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6323 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.06E+004
      Log Koc:  4.609 

 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 = 2.936 (BCF = 863.2)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9709  hours   (404.6 days)
    Half-Life from Model Lake : 1.061E+005  hours   (4419 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.163           6.65         1000       
   Water     12.6            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  15.5            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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