ChemSpider 2D Image | 7,8-Dichloropyrido[1,2-a]benzimidazole | C11H6Cl2N2

7,8-Dichloropyrido[1,2-a]benzimidazole

  • Molecular FormulaC11H6Cl2N2
  • Average mass237.085 Da
  • Monoisotopic mass235.990799 Da
  • ChemSpider ID799194

More details:

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

7,8-Dichloro-benzo[4,5]imidazo[1,2-a]pyridine
7,8-Dichloropyrido[1,2-a]benzimidazole [ACD/IUPAC Name]
7,8-Dichloropyrido[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
7,8-Dichlorpyrido[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole, 7,8-dichloro- [ACD/Index Name]

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

MLS000554271 [DBID]
SMR000146588 [DBID]
ZINC00500668 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 342.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 161.1±27.9 °C
Index of Refraction: 1.709
Molar Refractivity: 61.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 641.73
ACD/KOC (pH 5.5): 3541.70
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 651.51
ACD/KOC (pH 7.4): 3595.69
Polar Surface Area: 17 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 158.3±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-007  (Modified Grain method)
    Subcooled liquid VP: 1.07E-005 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):  0.5323
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.370E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -7.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2698
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1750  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0685
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5410
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.0843 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.871 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5404 E-12 cm3/molecule-sec
      Half-Life =     6.944 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    83.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3278
      Log Koc:  3.516 

 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 = 2.554 (BCF = 357.9)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.451E+005  hours   (3.104E+004 days)
    Half-Life from Model Lake : 8.128E+006  hours   (3.387E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.00929         167          1000       
   Water     10.6            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.28            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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