ChemSpider 2D Image | 2-[2-(1,3-Benzodioxol-5-yl)-9H-imidazo[1,2-a]benzimidazol-9-yl]-N,N-dimethylethanamine | C20H20N4O2

2-[2-(1,3-Benzodioxol-5-yl)-9H-imidazo[1,2-a]benzimidazol-9-yl]-N,N-dimethylethanamine

  • Molecular FormulaC20H20N4O2
  • Average mass348.398 Da
  • Monoisotopic mass348.158630 Da
  • ChemSpider ID2973262

More details:

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

2-[2-(1,3-Benzodioxol-5-yl)-9H-imidazo[1,2-a]benzimidazol-9-yl]-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-[2-(1,3-Benzodioxol-5-yl)-9H-imidazo[1,2-a]benzimidazol-9-yl]-N,N-dimethylethanamine [ACD/IUPAC Name]
2-[2-(1,3-Benzodioxol-5-yl)-9H-imidazo[1,2-a]benzimidazol-9-yl]-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
9H-Imidazo[1,2-a]benzimidazole-9-ethanamine, 2-(1,3-benzodioxol-5-yl)-N,N-dimethyl- [ACD/Index Name]
[2-(2-Benzo[1,3]dioxol-5-yl-1,3a,8-triaza-cyclopenta[a]inden-8-yl)-ethyl]-dimethyl-amine
2-[2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]benzimidazol-4-yl]-N,N-dimethylethanamine
877224-87-8 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 499.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 255.8±28.7 °C
    Index of Refraction: 1.689
    Molar Refractivity: 99.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): -0.93
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.29
    Polar Surface Area: 44 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 51.8±7.0 dyne/cm
    Molar Volume: 260.2±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-011  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  1.972
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.835E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -15.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4350
   Biowin2 (Non-Linear Model)     :   0.1315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8034  (months      )
   Biowin4 (Primary Survey Model) :   2.9233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0815
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9482
 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):  5.09E-007 Pa (3.82E-009 mm Hg)
  Log Koa (Koawin est  ): 19.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89 
       Octanol/air (Koa) model:  4.05E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.0854 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.366 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7129
      Log Koc:  3.853 

 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 = 2.370 (BCF = 234.4)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.537E+013  hours   (3.14E+012 days)
    Half-Life from Model Lake : 8.222E+014  hours   (3.426E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       2.37e-008       0.879        1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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