ChemSpider 2D Image | 1-[4-(2-Furoyl)-1-piperazinyl]-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile | C24H23N5O2

1-[4-(2-Furoyl)-1-piperazinyl]-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC24H23N5O2
  • Average mass413.472 Da
  • Monoisotopic mass413.185181 Da
  • ChemSpider ID1077258

More details:

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

1-[4-(2-Furoyl)-1-piperazinyl]-3-isopropylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-[4-(2-Furoyl)-1-piperazinyl]-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-[4-(2-Furoyl)-1-pipérazinyl]-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
1-[4-(2-Furoyl)piperazin-1-yl]-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[4-(2-furanylcarbonyl)-1-piperazinyl]-3-(1-methylethyl)- [ACD/Index Name]
1-[4-(Furan-2-carbonyl)-piperazin-1-yl]-3-isopropyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-3-(propan-2-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
4-[4-(2-furylcarbonyl)piperazinyl]-2-(methylethyl)-5-hydropyridino[1,2-a]benzimidazolecarbonitrile
780783-58-6 [RN]

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

MLS000103510 [DBID]
SMR000018805 [DBID]
ZINC01104291 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.689
    Molar Refractivity: 119.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 4.82
    ACD/KOC (pH 5.5): 39.48
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 111.29
    ACD/KOC (pH 7.4): 911.80
    Polar Surface Area: 78 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 54.1±7.0 dyne/cm
    Molar Volume: 312.0±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.1E-011 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):  0.03007
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82617 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.600E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -17.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9173
   Biowin2 (Non-Linear Model)     :   0.9441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8192  (months      )
   Biowin4 (Primary Survey Model) :   3.0349  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2688
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2907
 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):  1.47E-009 Pa (1.1E-011 mm Hg)
  Log Koa (Koawin est  ): 21.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+003 
       Octanol/air (Koa) model:  1.56E+009 
   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 = 106.3615 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.809E+005
      Log Koc:  5.257 

 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 = 2.500 (BCF = 316.3)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.134E+016  hours   (8.89E+014 days)
    Half-Life from Model Lake : 2.328E+017  hours   (9.698E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       4e-008          2.41         1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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