ChemSpider 2D Image | 2,6-Bis(3-chlorophenyl)-1-methyl-1H-imidazo[1,2-a]imidazole | C18H13Cl2N3

2,6-Bis(3-chlorophenyl)-1-methyl-1H-imidazo[1,2-a]imidazole

  • Molecular FormulaC18H13Cl2N3
  • Average mass342.222 Da
  • Monoisotopic mass341.048645 Da
  • ChemSpider ID4206247

More details:

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

1H-Imidazo[1,2-a]imidazole, 2,6-bis(3-chlorophenyl)-1-methyl- [ACD/Index Name]
2,6-Bis(3-chlorophenyl)-1-methyl-1H-imidazo[1,2-a]imidazole [ACD/IUPAC Name]
2,6-Bis(3-chlorophényl)-1-méthyl-1H-imidazo[1,2-a]imidazole [French] [ACD/IUPAC Name]
2,6-Bis(3-chlorphenyl)-1-methyl-1H-imidazo[1,2-a]imidazol [German] [ACD/IUPAC Name]
2,6-Bis-(3-chloro-phenyl)-1-methyl-1H-imidazo[1,2-a]imidazole

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

ZINC04678147 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 95.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.82
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 31.96
ACD/KOC (pH 5.5): 83.15
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 253.74
ACD/KOC (pH 7.4): 660.08
Polar Surface Area: 22 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 252.3±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-011  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  0.05149
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.569E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -7.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2203
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0319  (months      )
   Biowin4 (Primary Survey Model) :   3.0248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2081
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0023
 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):  9.33E-007 Pa (7E-009 mm Hg)
  Log Koa (Koawin est  ): 13.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  7.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7075 E-12 cm3/molecule-sec
      Half-Life =     1.874 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.009E+004
      Log Koc:  4.603 

 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 = 3.928 (BCF = 8478)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+006  hours   (5.423E+004 days)
    Half-Life from Model Lake :  1.42E+007  hours   (5.916E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.0997          45           1000       
   Water     2.55            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 4.72e+003 hr

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