ChemSpider 2D Image | 1-(3-CHLOROBENZOYL)-4-(PYRIDIN-2-YLMETHYL)PIPERAZINE | C17H18ClN3O

1-(3-CHLOROBENZOYL)-4-(PYRIDIN-2-YLMETHYL)PIPERAZINE

  • Molecular FormulaC17H18ClN3O
  • Average mass315.797 Da
  • Monoisotopic mass315.113831 Da
  • ChemSpider ID767148

More details:

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

(3-Chlorophenyl)[4-(2-pyridinylmethyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3-Chlorophényl)[4-(2-pyridinylméthyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(3-Chlorphenyl)[4-(2-pyridinylmethyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
1-(3-CHLOROBENZOYL)-4-(PYRIDIN-2-YLMETHYL)PIPERAZINE
1-(3-CHLOROBENZOYL)-4-[(PYRIDIN-2-YL)METHYL]PIPERAZINE
Methanone, (3-chlorophenyl)[4-(2-pyridinylmethyl)-1-piperazinyl]- [ACD/Index Name]
(3-Chloro-phenyl)-(4-pyridin-2-ylmethyl-piperazin-1-yl)-methanone
(3-chlorophenyl)[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
(3-chlorophenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
1-(3-chlorobenzoyl)-4-(2-pyridinylmethyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0049865.P001 [DBID]
CBMicro_049866 [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: 471.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.2±28.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 8.83
    ACD/KOC (pH 5.5): 130.09
    ACD/LogD (pH 7.4): 2.02
    ACD/BCF (pH 7.4): 20.24
    ACD/KOC (pH 7.4): 298.22
    Polar Surface Area: 36 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 249.1±3.0 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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-008  (Modified Grain method)
    Subcooled liquid VP: 8.14E-007 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):  2.183e+004
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.293E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -14.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2651
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7715  (months      )
   Biowin4 (Primary Survey Model) :   3.1255  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1239
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8187
 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):  0.000109 Pa (8.14E-007 mm Hg)
  Log Koa (Koawin est  ): 15.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.5 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.9721 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.181E+004
      Log Koc:  4.503 

 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 = 0.163 (BCF = 1.456)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.282E+012  hours   (1.784E+011 days)
    Half-Life from Model Lake : 4.671E+013  hours   (1.946E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.92e-009       2.1          1000       
   Water     41.6            1.44e+003    1000       
   Soil      58.3            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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