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Search term: MF = 'C_{23}H_{22}ClN_{3}O'
ChemSpider 2D Image | (2-Chloro-3-pyridinyl)[4-(diphenylmethyl)-1-piperazinyl]methanone | C23H22ClN3O

(2-Chloro-3-pyridinyl)[4-(diphenylmethyl)-1-piperazinyl]methanone

  • Molecular FormulaC23H22ClN3O
  • Average mass391.893 Da
  • Monoisotopic mass391.145142 Da
  • ChemSpider ID1028255

More details:

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

(2-Chlor-3-pyridinyl)[4-(diphenylmethyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(2-Chloro-3-pyridinyl)[4-(diphenylmethyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(2-Chloro-3-pyridinyl)[4-(diphénylméthyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, (2-chloro-3-pyridinyl)[4-(diphenylmethyl)-1-piperazinyl]- [ACD/Index Name]
(2-chloropyridin-3-yl)[4-(diphenylmethyl)piperazin-1-yl]methanone
(4-benzhydrylpiperazin-1-yl)-(2-chloropyridin-3-yl)methanone
(4-Benzhydryl-piperazin-1-yl)-(2-chloro-pyridin-3-yl)-methanone
1-(2-CHLOROPYRIDINE-3-CARBONYL)-4-(DIPHENYLMETHYL)PIPERAZINE
1-[(2-chloropyridin-3-yl)carbonyl]-4-(diphenylmethyl)piperazine
352688-93-8 [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: 546.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.6±30.1 °C
    Index of Refraction: 1.633
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 102.83
    ACD/KOC (pH 5.5): 747.42
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 243.04
    ACD/KOC (pH 7.4): 1766.49
    Polar Surface Area: 36 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 312.9±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-011  (Modified Grain method)
    Subcooled liquid VP: 9.42E-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):  7.57
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.129E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -13.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4851
   Biowin2 (Non-Linear Model)     :   0.1050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0254  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2633
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8190
 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):  1.26E-006 Pa (9.42E-009 mm Hg)
  Log Koa (Koawin est  ): 16.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39 
       Octanol/air (Koa) model:  6.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.3195 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.278E+006
      Log Koc:  6.107 

 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 = 1.696 (BCF = 49.63)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.347E+011  hours   (3.895E+010 days)
    Half-Life from Model Lake :  1.02E+013  hours   (4.249E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       3.44e-007       1.84         1000       
   Water     6.2             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.232           3.89e+004    0          
     Persistence Time: 6.8e+003 hr

    Click to predict properties on the Chemicalize site


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