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ChemSpider 2D Image | 2-(1,3-Benzodioxol-5-yl)-9-ethyl-9H-imidazo[1,2-a]benzimidazole | C18H15N3O2

2-(1,3-Benzodioxol-5-yl)-9-ethyl-9H-imidazo[1,2-a]benzimidazole

  • Molecular FormulaC18H15N3O2
  • Average mass305.331 Da
  • Monoisotopic mass305.116425 Da
  • ChemSpider ID3510109

More details:

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

2-(1,3-Benzodioxol-5-yl)-9-ethyl-9H-imidazo[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-9-ethyl-9H-imidazo[1,2-a]benzimidazole [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-9-éthyl-9H-imidazo[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
9H-Imidazo[1,2-a]benzimidazole, 2-(1,3-benzodioxol-5-yl)-9-ethyl- [ACD/Index Name]
2-Benzo[1,3]dioxol-5-yl-8-ethyl-8H-1,3a,8-triaza-cyclopenta[a]indene

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

Density: 1.4±0.1 g/cm3
Boiling Point: 470.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.4±28.7 °C
Index of Refraction: 1.722
Molar Refractivity: 86.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 6.83
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 10.67
Polar Surface Area: 41 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 218.2±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-010  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  0.0733
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -11.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6607
   Biowin2 (Non-Linear Model)     :   0.7204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1534  (months      )
   Biowin4 (Primary Survey Model) :   3.2734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2447
   Biowin6 (MITI Non-Linear Model):   0.0554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8198
 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):  3.84E-006 Pa (2.88E-008 mm Hg)
  Log Koa (Koawin est  ): 16.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.781 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.0413 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3197
      Log Koc:  3.505 

 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 = 2.981 (BCF = 957.7)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.492E+010  hours   (1.455E+009 days)
    Half-Life from Model Lake : 3.809E+011  hours   (1.587E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       5.36e-006       1.22         1000       
   Water     6.93            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 3.28e+003 hr

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