ChemSpider 2D Image | 4-pyrimidinol, 5-butyl-2-[4-(diphenylmethyl)-1-piperazinyl]-6-methyl- | C26H32N4O

4-pyrimidinol, 5-butyl-2-[4-(diphenylmethyl)-1-piperazinyl]-6-methyl-

  • Molecular FormulaC26H32N4O
  • Average mass416.559 Da
  • Monoisotopic mass416.257599 Da
  • ChemSpider ID12023636

More details:

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

4(3H)-Pyrimidinone, 5-butyl-2-[4-(diphenylmethyl)-1-piperazinyl]-6-methyl- [ACD/Index Name]
4-pyrimidinol, 5-butyl-2-[4-(diphenylmethyl)-1-piperazinyl]-6-methyl-
5-Butyl-2-[4-(diphenylmethyl)-1-piperazinyl]-6-methyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Butyl-2-[4-(diphenylmethyl)-1-piperazinyl]-6-methyl-4(1H)-pyrimidinone [ACD/IUPAC Name]
5-Butyl-2-[4-(diphénylméthyl)-1-pipérazinyl]-6-méthyl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2-(4-benzhydrylpiperazin-1-yl)-5-butyl-6-methyl-1H-pyrimidin-4-one
2-(4-Benzhydryl-piperazin-1-yl)-5-butyl-6-methyl-3H-pyrimidin-4-one
5-butyl-2-[4-(diphenylmethyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
5-butyl-2-[4-(diphenylmethyl)piperazin-1-yl]-6-methylpyrimidin-4-ol
886153-65-7 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.614
    Molar Refractivity: 126.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 292.54
    ACD/KOC (pH 5.5): 1512.05
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 803.77
    ACD/KOC (pH 7.4): 4154.42
    Polar Surface Area: 48 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 44.3±7.0 dyne/cm
    Molar Volume: 363.3±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-015  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  0.03651
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.183E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -15.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9187
   Biowin2 (Non-Linear Model)     :   0.9527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1850
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1705
 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):  2.35E-010 Pa (1.76E-012 mm Hg)
  Log Koa (Koawin est  ): 21.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+004 
       Octanol/air (Koa) model:  8.22E+008 
   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 = 234.6440 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  1.019E+007
      Log Koc:  7.008 

 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 = 3.646 (BCF = 4431)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.746E+014  hours   (1.561E+013 days)
    Half-Life from Model Lake : 4.087E+015  hours   (1.703E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       1.57e-005       0.845        1000       
   Water     4.73            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  39.2            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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