ChemSpider 2D Image | 2-Phenyl-3-(1-piperidinylmethyl)imidazo[2,1-a]isoquinoline | C23H23N3

2-Phenyl-3-(1-piperidinylmethyl)imidazo[2,1-a]isoquinoline

  • Molecular FormulaC23H23N3
  • Average mass341.449 Da
  • Monoisotopic mass341.189209 Da
  • ChemSpider ID843926

More details:






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

2-Phenyl-3-(1-piperidinylmethyl)imidazo[2,1-a]isochinolin [German] [ACD/IUPAC Name]
2-Phényl-3-(1-pipéridinylméthyl)imidazo[2,1-a]isoquinoléine [French] [ACD/IUPAC Name]
2-Phenyl-3-(1-piperidinylmethyl)imidazo[2,1-a]isoquinoline [ACD/IUPAC Name]
Imidazo[2,1-a]isoquinoline, 2-phenyl-3-(1-piperidinylmethyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 2.40
ACD/KOC (pH 5.5): 8.96
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 119.30
ACD/KOC (pH 7.4): 445.16
Polar Surface Area: 21 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 286.5±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-012  (Modified Grain method)
    Subcooled liquid VP: 1.63E-009 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):  0.1201
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14059 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 :   9.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.326E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -11.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5078
   Biowin2 (Non-Linear Model)     :   0.0942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2118  (months      )
   Biowin4 (Primary Survey Model) :   3.0720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2552
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6777
 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):  2.17E-007 Pa (1.63E-009 mm Hg)
  Log Koa (Koawin est  ): 16.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.8 
       Octanol/air (Koa) model:  1.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.2183 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.394E+006
      Log Koc:  6.144 

 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 = 3.503 (BCF = 3187)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+010  hours   (4.715E+008 days)
    Half-Life from Model Lake : 1.235E+011  hours   (5.144E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.00026         2.17         1000       
   Water     4.23            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  33.5            1.3e+004     0          
     Persistence Time: 4.2e+003 hr




                    

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