ChemSpider 2D Image | [4-(2,5-Dichlorophenyl)-1-piperazinyl](1-pyrrolidinyl)methanone | C15H19Cl2N3O

[4-(2,5-Dichlorophenyl)-1-piperazinyl](1-pyrrolidinyl)methanone

  • Molecular FormulaC15H19Cl2N3O
  • Average mass328.237 Da
  • Monoisotopic mass327.090515 Da
  • ChemSpider ID13172862

More details:

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

[4-(2,5-Dichlorophenyl)-1-piperazinyl](1-pyrrolidinyl)methanone [ACD/IUPAC Name]
[4-(2,5-Dichlorophényl)-1-pipérazinyl](1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
[4-(2,5-Dichlorphenyl)-1-piperazinyl](1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(2,5-dichlorophenyl)-1-piperazinyl]-1-pyrrolidinyl- [ACD/Index Name]
[4-(2,5-dichlorophenyl)piperazin-1-yl]-pyrrolidin-1-ylmethanone
1-(2,5-dichlorophenyl)-4-(1-pyrrolidinylcarbonyl)piperazine
942877-38-5 [RN]
AGN-PC-00S1RY
AP-124/43382870
MCULE-6515574723
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 466.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 235.8±28.7 °C
    Index of Refraction: 1.609
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 211.91
    ACD/KOC (pH 5.5): 1609.31
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 211.95
    ACD/KOC (pH 7.4): 1609.61
    Polar Surface Area: 27 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 243.7±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-007  (Modified Grain method)
    Subcooled liquid VP: 4.64E-006 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):  6.089
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.96 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0212
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8058  (months      )
   Biowin4 (Primary Survey Model) :   2.7555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1544
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2897
 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):  0.000619 Pa (4.64E-006 mm Hg)
  Log Koa (Koawin est  ): 13.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00485 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7270 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3757
      Log Koc:  3.575 

 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 = 2.129 (BCF = 134.7)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.312E+008  hours   (1.797E+007 days)
    Half-Life from Model Lake : 4.704E+009  hours   (1.96E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       1.43e-005       3.63         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement