ChemSpider 2D Image | 4-pyrimidinol, 6-[[(4-chlorophenyl)thio]methyl]-2-(4-phenyl-1-piperazinyl)- | C21H21ClN4OS

4-pyrimidinol, 6-[[(4-chlorophenyl)thio]methyl]-2-(4-phenyl-1-piperazinyl)-

  • Molecular FormulaC21H21ClN4OS
  • Average mass412.936 Da
  • Monoisotopic mass412.112457 Da
  • ChemSpider ID1503932

More details:

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

4(1H)-Pyrimidinone, 6-[[(4-chlorophenyl)thio]methyl]-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
4(3H)-pyrimidinone, 6-[[(4-chlorophenyl)thio]methyl]-2-(4-phenyl-1-piperazinyl)-
4-pyrimidinol, 6-[[(4-chlorophenyl)thio]methyl]-2-(4-phenyl-1-piperazinyl)-
6-{[(4-Chlorophenyl)sulfanyl]methyl}-2-(4-phenyl-1-piperazinyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-{[(4-Chlorophényl)sulfanyl]méthyl}-2-(4-phényl-1-pipérazinyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-{[(4-Chlorphenyl)sulfanyl]methyl}-2-(4-phenyl-1-piperazinyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-(4-Chloro-phenylsulfanylmethyl)-2-(4-phenyl-piperazin-1-yl)-3H-pyrimidin-4-one
6-[(4-chlorophenyl)sulfanylmethyl]-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-4-one
6-{[(4-chlorophenyl)sulfanyl]methyl}-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
6-{[(4-chlorophenyl)sulfanyl]methyl}-2-(4-phenylpiperazin-1-yl)pyrimidin-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02363025 [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: 574.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 301.0±32.9 °C
    Index of Refraction: 1.679
    Molar Refractivity: 116.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 253.37
    ACD/KOC (pH 5.5): 1709.71
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 319.33
    ACD/KOC (pH 7.4): 2154.82
    Polar Surface Area: 73 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 54.3±7.0 dyne/cm
    Molar Volume: 308.6±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.82E-015  (Modified Grain method)
    Subcooled liquid VP: 5.66E-012 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):  36.13
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -16.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2914
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8472  (months      )
   Biowin4 (Primary Survey Model) :   2.8035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3865
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8093
 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):  7.55E-010 Pa (5.66E-012 mm Hg)
  Log Koa (Koawin est  ): 18.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E+003 
       Octanol/air (Koa) model:  1.75E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 347.4954 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.162 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.76E+006
      Log Koc:  6.245 

 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 = 0.966 (BCF = 9.248)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.404E+015  hours   (1.001E+014 days)
    Half-Life from Model Lake : 2.622E+016  hours   (1.093E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       1.03e-006       0.717        1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

    Click to predict properties on the Chemicalize site


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