ChemSpider 2D Image | 2-{[4-(2-Chlorophenyl)-1-piperazinyl]methyl}-1-indolizinecarbonitrile | C20H19ClN4

2-{[4-(2-Chlorophenyl)-1-piperazinyl]methyl}-1-indolizinecarbonitrile

  • Molecular FormulaC20H19ClN4
  • Average mass350.845 Da
  • Monoisotopic mass350.129822 Da
  • ChemSpider ID11765294

More details:

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

1-Indolizinecarbonitrile, 2-[[4-(2-chlorophenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2-{[4-(2-Chlorophenyl)-1-piperazinyl]methyl}-1-indolizinecarbonitrile [ACD/IUPAC Name]
2-{[4-(2-Chlorophényl)-1-pipérazinyl]méthyl}-1-indolizinecarbonitrile [French] [ACD/IUPAC Name]
2-{[4-(2-Chlorphenyl)-1-piperazinyl]methyl}-1-indolizincarbonitril [German] [ACD/IUPAC Name]

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: 1.660
Molar Refractivity: 102.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 602.37
ACD/KOC (pH 5.5): 2631.26
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1456.79
ACD/KOC (pH 7.4): 6363.56
Polar Surface Area: 35 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 278.9±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-010  (Modified Grain method)
    Subcooled liquid VP: 6.81E-008 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):  16.25
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.386E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -14.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2946
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6252  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5350  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3263
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0622
 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):  9.08E-006 Pa (6.81E-008 mm Hg)
  Log Koa (Koawin est  ): 18.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.33 
       Octanol/air (Koa) model:  3.19E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9483 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+005
      Log Koc:  5.021 

 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 = 2.293 (BCF = 196.2)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.511E+012  hours   (3.13E+011 days)
    Half-Life from Model Lake : 8.194E+013  hours   (3.414E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       4.63e-009       1.28         1000       
   Water     4.17            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.33            3.89e+004    0          
     Persistence Time: 8.02e+003 hr

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