ChemSpider 2D Image | 5-Ethyl-6-methyl-2-(4-phenyl-1-piperazinyl)-4(1H)-pyrimidinone | C17H22N4O

5-Ethyl-6-methyl-2-(4-phenyl-1-piperazinyl)-4(1H)-pyrimidinone

  • Molecular FormulaC17H22N4O
  • Average mass298.383 Da
  • Monoisotopic mass298.179352 Da
  • ChemSpider ID4975669

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

4(1H)-Pyrimidinone, 5-ethyl-6-methyl-2-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
4(3H)-pyrimidinone, 5-ethyl-6-methyl-2-(4-phenyl-1-piperazinyl)-
5-Ethyl-6-methyl-2-(4-phenyl-1-piperazinyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Ethyl-6-methyl-2-(4-phenyl-1-piperazinyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
5-Éthyl-6-méthyl-2-(4-phényl-1-pipérazinyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5-ethyl-6-methyl-2-(4-phenyl-1-piperazinyl)-4(3H)-pyrimidinone
5-ethyl-6-methyl-2-(4-phenylpiperazin-1-yl)-1H-pyrimidin-4-one
5-Ethyl-6-methyl-2-(4-phenyl-piperazin-1-yl)-3H-pyrimidin-4-one
5-ETHYL-6-METHYL-2-(4-PHENYLPIPERAZIN-1-YL)-3H-PYRIMIDIN-4-ONE
5-ethyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06664001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 450.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.1±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 87.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 11.34
ACD/KOC (pH 5.5): 161.41
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.92
ACD/KOC (pH 7.4): 326.33
Polar Surface Area: 48 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 247.3±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-011  (Modified Grain method)
    Subcooled liquid VP: 5.16E-009 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):  2621
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.408E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -13.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5283
   Biowin2 (Non-Linear Model)     :   0.1608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0902
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1109
 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):  6.88E-007 Pa (5.16E-009 mm Hg)
  Log Koa (Koawin est  ): 14.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36 
       Octanol/air (Koa) model:  58.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.6282 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.477 Min
   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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.559E+004
      Log Koc:  4.659 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.551E+012  hours   (6.463E+010 days)
    Half-Life from Model Lake : 1.692E+013  hours   (7.051E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.23e-006       0.624        1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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