ChemSpider 2D Image | MFCD03552017 | C32H31N5

MFCD03552017

  • Molecular FormulaC32H31N5
  • Average mass485.622 Da
  • Monoisotopic mass485.257935 Da
  • ChemSpider ID3067283

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

1-(4-benzhydryl-1-piperazinyl)-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-[4-(Diphenylmethyl)-1-piperazinyl]-3-isopropylpyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
1-[4-(Diphenylmethyl)-1-piperazinyl]-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
1-[4-(Diphénylméthyl)-1-pipérazinyl]-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
1-[4-(Diphenylmethyl)piperazin-1-yl]-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile
MFCD03552017
Pyrido[1,2-a]benzimidazole-4-carbonitrile, 1-[4-(diphenylmethyl)-1-piperazinyl]-3-(1-methylethyl)- [ACD/Index Name]
1-(4-Benzhydryl-piperazin-1-yl)-3-isopropyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile
1-(4-benzhydrylpiperazin-1-yl)-3-isopropylpyrido[1,2-a]benzimidazole-4-carbonitrile
1-(4-benzhydrylpiperazin-1-yl)-3-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41549695 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.663
    Molar Refractivity: 151.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.59
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 336.40
    ACD/KOC (pH 5.5): 794.82
    ACD/LogD (pH 7.4): 5.55
    ACD/BCF (pH 7.4): 8871.81
    ACD/KOC (pH 7.4): 20961.58
    Polar Surface Area: 48 Å2
    Polarizability: 59.9±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 408.1±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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-016  (Modified Grain method)
    Subcooled liquid VP: 3.56E-013 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):  0.0001037
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00098914 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 :   1.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -16.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7237
   Biowin2 (Non-Linear Model)     :   0.6192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5032  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4471  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6471
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9962
 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):  4.75E-011 Pa (3.56E-013 mm Hg)
  Log Koa (Koawin est  ): 23.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E+004 
       Octanol/air (Koa) model:  2.36E+011 
   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 = 159.6837 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 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    :  9.265E+007
      Log Koc:  7.967 

 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 = 3.870 (BCF = 7409)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+015  hours   (4.301E+013 days)
    Half-Life from Model Lake : 1.126E+016  hours   (4.692E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       6.46e-006       1.61         1000       
   Water     0.601           4.32e+003    1000       
   Soil      52.8            8.64e+003    1000       
   Sediment  46.6            3.89e+004    0          
     Persistence Time: 1.49e+004 hr

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