ChemSpider 2D Image | 2-(3,4-Dichlorophenyl)imidazo[2,1-a]isoquinoline | C17H10Cl2N2

2-(3,4-Dichlorophenyl)imidazo[2,1-a]isoquinoline

  • Molecular FormulaC17H10Cl2N2
  • Average mass313.181 Da
  • Monoisotopic mass312.022095 Da
  • ChemSpider ID9441988

More details:

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

2-(3,4-Dichlorophényl)imidazo[2,1-a]isoquinoléine [French] [ACD/IUPAC Name]
2-(3,4-Dichlorophenyl)imidazo[2,1-a]isoquinoline [ACD/IUPAC Name]
2-(3,4-Dichlorphenyl)imidazo[2,1-a]isochinolin [German] [ACD/IUPAC Name]
Imidazo[2,1-a]isoquinoline, 2-(3,4-dichlorophenyl)- [ACD/Index Name]
61001-12-5 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.694
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 524.15
ACD/KOC (pH 5.5): 1512.48
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5569.53
ACD/KOC (pH 7.4): 16071.31
Polar Surface Area: 17 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 226.3±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-010  (Modified Grain method)
    Subcooled liquid VP: 3.95E-008 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):  0.006118
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.917E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -8.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2336
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0939  (months      )
   Biowin4 (Primary Survey Model) :   3.0652  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1251
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9228
 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):  5.27E-006 Pa (3.95E-008 mm Hg)
  Log Koa (Koawin est  ): 14.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  63.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5327 E-12 cm3/molecule-sec
      Half-Life =     1.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.238E+005
      Log Koc:  5.093 

 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 = 3.912 (BCF = 8167)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.114E+007  hours   (4.642E+005 days)
    Half-Life from Model Lake : 1.215E+008  hours   (5.064E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.00734         34.1         1000       
   Water     2.44            1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  47.4            1.3e+004     0          
     Persistence Time: 5.16e+003 hr

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