ChemSpider 2D Image | 2-(4-Benzyl-1-piperazinyl)-6-{[(4-methylphenyl)sulfanyl]methyl}-4(1H)-pyrimidinone | C23H26N4OS

2-(4-Benzyl-1-piperazinyl)-6-{[(4-methylphenyl)sulfanyl]methyl}-4(1H)-pyrimidinone

  • Molecular FormulaC23H26N4OS
  • Average mass406.544 Da
  • Monoisotopic mass406.182739 Da
  • ChemSpider ID1062937

More details:

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

2-(4-Benzyl-1-piperazinyl)-6-{[(4-methylphenyl)sulfanyl]methyl}-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperazinyl)-6-{[(4-methylphenyl)sulfanyl]methyl}-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-(4-Benzyl-1-pipérazinyl)-6-{[(4-méthylphényl)sulfanyl]méthyl}-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 6-[[(4-methylphenyl)thio]methyl]-2-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
4(3H)-pyrimidinone, 6-[[(4-methylphenyl)thio]methyl]-2-[4-(phenylmethyl)-1-piperazinyl]-
2-(4-benzyl-1-piperazinyl)-6-{[(4-methylphenyl)thio]methyl}-4(3H)-pyrimidinone
2-(4-benzylpiperazin-1-yl)-6-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-4-one
2-(4-benzylpiperazin-1-yl)-6-{[(4-methylphenyl)sulfanyl]methyl}pyrimidin-4(3H)-one
2-(4-benzylpiperazin-1-yl)-6-{[(4-methylphenyl)thio]methyl}pyrimidin-4(3H)-one
2-(4-Benzyl-piperazin-1-yl)-6-p-tolylsulfanylmethyl-3H-pyrimidin-4-one
More...

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

MLS000066206 [DBID]
SMR000079822 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 545.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.7±32.9 °C
    Index of Refraction: 1.652
    Molar Refractivity: 120.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 70.26
    ACD/KOC (pH 5.5): 563.67
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.24
    ACD/KOC (pH 7.4): 1373.68
    Polar Surface Area: 73 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 330.5±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-015  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  110.4
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  293.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -17.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5315
   Biowin2 (Non-Linear Model)     :   0.0684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9931  (months      )
   Biowin4 (Primary Survey Model) :   2.9095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3879
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7862
 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):  5.73E-010 Pa (4.3E-012 mm Hg)
  Log Koa (Koawin est  ): 19.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E+003 
       Octanol/air (Koa) model:  1.03E+007 
   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 = 292.3475 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.342 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    :  1.429E+007
      Log Koc:  7.155 

 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 = 0.565 (BCF = 3.669)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.648E+016  hours   (1.937E+015 days)
    Half-Life from Model Lake :  5.07E+017  hours   (2.113E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       9.11e-008       0.847        1000       
   Water     31.4            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement