ChemSpider 2D Image | 2-(4-Benzyl-1-piperazinyl)-5-butyl-6-hydroxy-4(3H)-pyrimidinone | C19H26N4O2

2-(4-Benzyl-1-piperazinyl)-5-butyl-6-hydroxy-4(3H)-pyrimidinone

  • Molecular FormulaC19H26N4O2
  • Average mass342.435 Da
  • Monoisotopic mass342.205566 Da
  • ChemSpider ID580316

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

2-(4-Benzyl-1-piperazinyl)-5-butyl-6-hydroxy-4(3H)-pyrimidinon [German] [ACD/IUPAC Name]
2-(4-Benzyl-1-piperazinyl)-5-butyl-6-hydroxy-4(3H)-pyrimidinone [ACD/IUPAC Name]
2-(4-Benzyl-1-pipérazinyl)-5-butyl-6-hydroxy-4(3H)-pyrimidinone [French] [ACD/IUPAC Name]
4(3H)-Pyrimidinone, 5-butyl-6-hydroxy-2-[4-(phenylmethyl)-1-piperazinyl]- [ACD/Index Name]
2-(4-benzylpiperazin-1-yl)-5-butyl-4-hydroxy-1H-pyrimidin-6-one
2-(4-Benzyl-piperazin-1-yl)-5-butyl-6-hydroxy-3H-pyrimidin-4-one
2-(4-benzylpiperazin-1-yl)-5-butyl-6-hydroxypyrimidin-4(3H)-one
2-(4-benzylpiperazin-1-yl)-5-butylpyrimidine-4,6-diol
2-(4-benzylpiperazino)-5-butyl-4-hydroxy-1H-pyrimidin-6-one
5-butyl-6-hydroxy-2-[4-benzylpiperazinyl]-3-hydropyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000084276 [DBID]
SMR000048194 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.624
    Molar Refractivity: 98.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.50
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.03
    ACD/LogD (pH 7.4): 0.50
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.81
    Polar Surface Area: 68 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 277.6±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-017  (Modified Grain method)
    Subcooled liquid VP: 2.41E-014 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):  43.28
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6497.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.956E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -17.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9847
   Biowin2 (Non-Linear Model)     :   0.9669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1093
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7396
 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):  3.21E-012 Pa (2.41E-014 mm Hg)
  Log Koa (Koawin est  ): 19.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E+005 
       Octanol/air (Koa) model:  1.56E+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 = 220.8853 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4752
      Log Koc:  3.677 

 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 = 1.285 (BCF = 19.27)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.421E+015  hours   (3.092E+014 days)
    Half-Life from Model Lake : 8.095E+016  hours   (3.373E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       8.3e-005        1.07         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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