ChemSpider 2D Image | MFCD03551963 | C26H27N5O2

MFCD03551963

  • Molecular FormulaC26H27N5O2
  • Average mass441.525 Da
  • Monoisotopic mass441.216461 Da
  • ChemSpider ID1259641

More details:






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

1-{4-[2-(3-Methoxyphenoxy)ethyl]-1-piperazinyl}-3-methylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-{4-[2-(3-Methoxyphenoxy)ethyl]-1-piperazinyl}-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-{4-[2-(3-Méthoxyphénoxy)éthyl]-1-pipérazinyl}-3-méthylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
MFCD03551963
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[4-[2-(3-methoxyphenoxy)ethyl]-1-piperazinyl]-3-methyl- [ACD/Index Name]
1-(4-(2-(3-methoxyphenoxy)ethyl)piperazin-1-yl)-3-methylbenzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-{4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
4-{4-[2-(3-methoxyphenoxy)ethyl]piperazinyl}-2-methyl-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
611196-64-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 128.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 4.68
ACD/KOC (pH 5.5): 22.32
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 626.07
ACD/KOC (pH 7.4): 2984.35
Polar Surface Area: 66 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 353.3±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-015  (Modified Grain method)
    Subcooled liquid VP: 5.95E-012 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):  0.02382
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22287 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 :   3.69E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.290E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -17.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7523
   Biowin2 (Non-Linear Model)     :   0.8819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4404  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6552  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0154
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6959
 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-010 Pa (5.95E-012 mm Hg)
  Log Koa (Koawin est  ): 23.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E+003 
       Octanol/air (Koa) model:  2.89E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 369.7462 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.828 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.251E+005
      Log Koc:  5.628 

 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 = 3.342 (BCF = 2196)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.334E+016  hours   (1.389E+015 days)
    Half-Life from Model Lake : 3.637E+017  hours   (1.515E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       1.46e-008       0.694        1000       
   Water     2.45            4.32e+003    1000       
   Soil      77.2            8.64e+003    1000       
   Sediment  20.4            3.89e+004    0          
     Persistence Time: 1.02e+004 hr




                    

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