ChemSpider 2D Image | 11-{4-[(2-Methyl-1-naphthyl)methyl]-1-piperazinyl}-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile | C32H31N5

11-{4-[(2-Methyl-1-naphthyl)methyl]-1-piperazinyl}-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile

  • Molecular FormulaC32H31N5
  • Average mass485.622 Da
  • Monoisotopic mass485.257935 Da
  • ChemSpider ID3150714

More details:

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

11-{4-[(2-Methyl-1-naphthyl)methyl]-1-piperazinyl}-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isochinolin-6-carbonitril [German] [ACD/IUPAC Name]
11-{4-[(2-Methyl-1-naphthyl)methyl]-1-piperazinyl}-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile [ACD/IUPAC Name]
11-{4-[(2-Methyl-1-naphthyl)methyl]piperazin-1-yl}-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile
11-{4-[(2-Méthyl-1-naphtyl)méthyl]-1-pipérazinyl}-7,8,9,10-tétrahydrobenzimidazo[1,2-b]isoquinoléine-6-carbonitrile [French] [ACD/IUPAC Name]
Benzimidazo[1,2-b]isoquinoline-6-carbonitrile, 7,8,9,10-tetrahydro-11-[4-[(2-methyl-1-naphthalenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
11-[4-(2-Methyl-naphthalen-1-ylmethyl)-piperazin-1-yl]-7,8,9,10-tetrahydro-benzo[4,5]imidazo[1,2-b]isoquinoline-6-carbonitrile
11-[4-[(2-methylnaphthalen-1-yl)methyl]piperazin-1-yl]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
11-{4-[(2-methylnaphthalen-1-yl)methyl]piperazin-1-yl}-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile
11-{4-[(2-methylnaphthyl)methyl]piperazinyl}-7,8,9,10,12-pentahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
683796-21-6 [RN]
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    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: 1.711
    Molar Refractivity: 148.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.17
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 251.48
    ACD/KOC (pH 5.5): 424.33
    ACD/LogD (pH 7.4): 5.98
    ACD/BCF (pH 7.4): 16442.69
    ACD/KOC (pH 7.4): 27744.00
    Polar Surface Area: 48 Å2
    Polarizability: 59.0±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 380.4±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) =  8.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  718.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-017  (Modified Grain method)
    Subcooled liquid VP: 5.48E-014 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):  3.203e-005
       log Kow used: 8.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00037383 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 :   8.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.105E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.28  (KowWin est)
  Log Kaw used:  -16.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5768
   Biowin2 (Non-Linear Model)     :   0.1237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3094  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3003  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7557
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6107
 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):  7.31E-012 Pa (5.48E-014 mm Hg)
  Log Koa (Koawin est  ): 24.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E+005 
       Octanol/air (Koa) model:  1.41E+012 
   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 = 189.9137 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   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    :  1.012E+008
      Log Koc:  8.005 

 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 = 3.051 (BCF = 1125)
       log Kow used: 8.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+015  hours   (6.637E+013 days)
    Half-Life from Model Lake : 1.738E+016  hours   (7.24E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       2.96e-005       1.35         1000       
   Water     0.59            4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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