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ChemSpider 2D Image | 1-[3-(4-Morpholinyl)propyl]-2-phenyl-1H-imidazo[1,2-a]benzimidazole | C22H24N4O

1-[3-(4-Morpholinyl)propyl]-2-phenyl-1H-imidazo[1,2-a]benzimidazole

  • Molecular FormulaC22H24N4O
  • Average mass360.452 Da
  • Monoisotopic mass360.195007 Da
  • ChemSpider ID947086

More details:






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

1-(3-Morpholin-4-yl-propyl)-2-phenyl-1H-1,3a,8-triaza-cyclopenta[a]indene
1-[3-(4-Morpholinyl)propyl]-2-phenyl-1H-imidazo[1,2-a]benzimidazol [German] [ACD/IUPAC Name]
1-[3-(4-Morpholinyl)propyl]-2-phenyl-1H-imidazo[1,2-a]benzimidazole [ACD/IUPAC Name]
1-[3-(4-Morpholinyl)propyl]-2-phényl-1H-imidazo[1,2-a]benzimidazole [French] [ACD/IUPAC Name]
1-[3-(morpholin-4-yl)propyl]-2-phenyl-1H-imidazo[1,2-a]benzimidazole
1H-Imidazo[1,2-a]benzimidazole, 1-[3-(4-morpholinyl)propyl]-2-phenyl- [ACD/Index Name]
4-[3-(2-PHENYLIMIDAZO[1,2-A]BENZIMIDAZOL-3-YL)PROPYL]MORPHOLINE

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

BAS 01006923 [DBID]
TimTec1_006733 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 547.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 284.9±30.1 °C
Index of Refraction: 1.670
Molar Refractivity: 107.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 69.28
ACD/KOC (pH 7.4): 370.83
Polar Surface Area: 35 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 287.6±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-012  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  1.871
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.705 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 :   1.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.547E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -12.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1519
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1634  (months      )
   Biowin4 (Primary Survey Model) :   3.0363  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1313
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6342
 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):  7.93E-008 Pa (5.95E-010 mm Hg)
  Log Koa (Koawin est  ): 16.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.8 
       Octanol/air (Koa) model:  4.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.4816 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   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    :  1.517E+004
      Log Koc:  4.181 

 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 = 2.330 (BCF = 213.9)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.652E+010  hours   (4.022E+009 days)
    Half-Life from Model Lake : 1.053E+012  hours   (4.387E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.00013         1.51         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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