ChemSpider 2D Image | 5-[2-Hydroxy-3-(4-phenyl-1-piperazinyl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile | C26H27N5O2

5-[2-Hydroxy-3-(4-phenyl-1-piperazinyl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC26H27N5O2
  • Average mass441.525 Da
  • Monoisotopic mass441.216461 Da
  • ChemSpider ID2411519

More details:






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

5-[2-Hydroxy-3-(4-phenyl-1-piperazinyl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
5-[2-Hydroxy-3-(4-phenyl-1-piperazinyl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
5-[2-Hydroxy-3-(4-phényl-1-pipérazinyl)propyl]-3-méthyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1,5-dihydro-5-[2-hydroxy-3-(4-phenyl-1-piperazinyl)propyl]-3-methyl-1-oxo- [ACD/Index Name]
5-[2-Hydroxy-3-(4-phenyl-piperazin-1-yl)-propyl]-3-methyl-1-oxo-1,5-dihydro-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile
5-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile
5-[2-hydroxy-3-(4-phenylpiperazinyl)propyl]-3-methyl-1-oxo-5,10-dihydropyridino[1,2-a]benzimidazole-4-carbonitrile
868154-96-5 [RN]
AC1MKMPM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10198376 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 612.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 324.3±31.5 °C
Index of Refraction: 1.716
Molar Refractivity: 126.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 4.89
ACD/KOC (pH 5.5): 47.17
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 74.52
ACD/KOC (pH 7.4): 718.36
Polar Surface Area: 74 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 75.4±5.0 dyne/cm
Molar Volume: 321.4±5.0 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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-018  (Modified Grain method)
    Subcooled liquid VP: 5.53E-015 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):  40.22
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3147.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -18.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7255
   Biowin2 (Non-Linear Model)     :   0.5799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5044  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6213  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2889
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.2113
 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):  7.37E-013 Pa (5.53E-015 mm Hg)
  Log Koa (Koawin est  ): 19.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.07E+006 
       Octanol/air (Koa) model:  1.51E+007 
   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 = 299.4485 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.718 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.263250 E-17 cm3/molecule-sec
      Half-Life =     4.353 Days (at 7E11 mol/cm3)
      Half-Life =    104.479 Hrs
   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    :  1.33E+004
      Log Koc:  4.124 

 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 = -0.126 (BCF = 0.7475)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.937E+016  hours   (3.307E+015 days)
    Half-Life from Model Lake : 8.659E+017  hours   (3.608E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       3.12e-005       0.85         1000       
   Water     35              4.32e+003    1000       
   Soil      64.9            8.64e+003    1000       
   Sediment  0.0967          3.89e+004    0          
     Persistence Time: 2.18e+003 hr




                    

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