ChemSpider 2D Image | 6-(4-Chlorophenyl)-2-(4-ethyl-1-piperazinyl)-4(1H)-pyrimidinone | C16H19ClN4O

6-(4-Chlorophenyl)-2-(4-ethyl-1-piperazinyl)-4(1H)-pyrimidinone

  • Molecular FormulaC16H19ClN4O
  • Average mass318.801 Da
  • Monoisotopic mass318.124725 Da
  • ChemSpider ID12265834

More details:

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

4(3H)-Pyrimidinone, 6-(4-chlorophenyl)-2-(4-ethyl-1-piperazinyl)- [ACD/Index Name]
6-(4-Chlorophenyl)-2-(4-ethyl-1-piperazinyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-(4-Chlorophényl)-2-(4-éthyl-1-pipérazinyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-(4-Chlorphenyl)-2-(4-ethyl-1-piperazinyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-(4-chlorophenyl)-2-(4-ethyl-1-piperazinyl)-4(3H)-pyrimidinone
6-(4-chlorophenyl)-2-(4-ethylpiperazin-1-yl)-1H-pyrimidin-4-one
6-(4-Chloro-phenyl)-2-(4-ethyl-piperazin-1-yl)-3H-pyrimidin-4-one
6-(4-chlorophenyl)-2-(4-ethylpiperazin-1-yl)pyrimidin-4(3H)-one
896661-82-8 [RN]

    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: 1.649
    Molar Refractivity: 87.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.60
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 7.51
    ACD/KOC (pH 7.4): 113.61
    Polar Surface Area: 48 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 241.4±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-012  (Modified Grain method)
    Subcooled liquid VP: 9.22E-010 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):  53.56
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.462E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -15.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4182
   Biowin2 (Non-Linear Model)     :   0.0446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9790  (months      )
   Biowin4 (Primary Survey Model) :   3.1399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0206
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1978
 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):  1.23E-007 Pa (9.22E-010 mm Hg)
  Log Koa (Koawin est  ): 18.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.4 
       Octanol/air (Koa) model:  6.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.6281 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  4.044E+004
      Log Koc:  4.607 

 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 = 1.328 (BCF = 21.31)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.788E+014  hours   (1.162E+013 days)
    Half-Life from Model Lake : 3.041E+015  hours   (1.267E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       3.19e-008       1.12         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

    Click to predict properties on the Chemicalize site


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