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ChemSpider 2D Image | 2-[2-(1,3-Benzodioxol-5-yl)-9H-imidazo[1,2-a]benzimidazol-9-yl]-N,N-diethylethanamine | C22H24N4O2

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

  • Molecular FormulaC22H24N4O2
  • Average mass376.452 Da
  • Monoisotopic mass376.189911 Da
  • ChemSpider ID4361454

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-diethylethanamin [German] [ACD/IUPAC Name]
2-[2-(1,3-Benzodioxol-5-yl)-9H-imidazo[1,2-a]benzimidazol-9-yl]-N,N-diethylethanamine [ACD/IUPAC Name]
2-[2-(1,3-Benzodioxol-5-yl)-9H-imidazo[1,2-a]benzimidazol-9-yl]-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
9H-Imidazo[1,2-a]benzimidazole-9-ethanamine, 2-(1,3-benzodioxol-5-yl)-N,N-diethyl- [ACD/Index Name]
[2-(2-Benzo[1,3]dioxol-5-yl-1,3a,8-triaza-cyclopenta[a]inden-8-yl)-ethyl]-diethyl-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.1±30.1 °C
Index of Refraction: 1.665
Molar Refractivity: 108.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 292.3±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-012  (Modified Grain method)
    Subcooled liquid VP: 9.7E-010 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):  0.193
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40123 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 :   2.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -14.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4216
   Biowin2 (Non-Linear Model)     :   0.0923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7414  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8828  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0969
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8962
 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):  1.29E-007 Pa (9.7E-010 mm Hg)
  Log Koa (Koawin est  ): 19.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.2 
       Octanol/air (Koa) model:  2.19E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.2628 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.064 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.662E+004
      Log Koc:  4.425 

 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 = 3.126 (BCF = 1337)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.437E+013  hours   (1.849E+012 days)
    Half-Life from Model Lake : 4.841E+014  hours   (2.017E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       5.43e-008       0.835        1000       
   Water     2.95            4.32e+003    1000       
   Soil      83.6            8.64e+003    1000       
   Sediment  13.4            3.89e+004    0          
     Persistence Time: 9.4e+003 hr

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