ChemSpider 2D Image | N,N-Diethyl-3-(2-phenyl-1H-imidazo[1,2-a]benzimidazol-1-yl)-1-propanamine | C22H26N4

N,N-Diethyl-3-(2-phenyl-1H-imidazo[1,2-a]benzimidazol-1-yl)-1-propanamine

  • Molecular FormulaC22H26N4
  • Average mass346.469 Da
  • Monoisotopic mass346.215759 Da
  • ChemSpider ID767436

More details:

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

1H-Imidazo[1,2-a]benzimidazole-1-propanamine, N,N-diethyl-2-phenyl- [ACD/Index Name]
N,N-Diethyl-3-(2-phenyl-1H-imidazo[1,2-a]benzimidazol-1-yl)-1-propanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-3-(2-phenyl-1H-imidazo[1,2-a]benzimidazol-1-yl)-1-propanamine [ACD/IUPAC Name]
N,N-Diéthyl-3-(2-phényl-1H-imidazo[1,2-a]benzimidazol-1-yl)-1-propanamine [French] [ACD/IUPAC Name]
N,N-diethyl-3-(2-phenyl-1H-imidazo[1,2-a]benzimidazol-1-yl)propan-1-amine
292613-88-8 [RN]
Diethyl-[3-(2-phenyl-1,3a,8-triaza-cyclopenta[a]inden-1-yl)-propyl]-amine
N,N-DIETHYL-3-(2-PHENYLIMIDAZO[1,2-A]BENZIMIDAZOL-3-YL)PROPAN-1-AMINE

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

ChemDiv3_001703 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 499.2±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: 255.7±28.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 108.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.21
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 1.26
    ACD/KOC (pH 7.4): 4.69
    Polar Surface Area: 25 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 307.9±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-011  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  0.154
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26236 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 :   2.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.841E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -9.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5059
   Biowin2 (Non-Linear Model)     :   0.0894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2029  (months      )
   Biowin4 (Primary Survey Model) :   3.0662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0704
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0041
 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):  3.6E-007 Pa (2.7E-009 mm Hg)
  Log Koa (Koawin est  ): 15.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33 
       Octanol/air (Koa) model:  405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.3695 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.361E+005
      Log Koc:  5.134 

 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 = 3.384 (BCF = 2423)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.676E+008  hours   (1.532E+007 days)
    Half-Life from Model Lake : 4.011E+009  hours   (1.671E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00452         2.26         1000       
   Water     5.11            1.44e+003    1000       
   Soil      65.4            2.88e+003    1000       
   Sediment  29.5            1.3e+004     0          
     Persistence Time: 3.72e+003 hr

    Click to predict properties on the Chemicalize site


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