ChemSpider 2D Image | 5-Acetyl-3-(4-fluorobenzyl)-1-(4-methyl-1-piperazinyl)-2,4(1H,3H)-pyrimidinedione | C18H21FN4O3

5-Acetyl-3-(4-fluorobenzyl)-1-(4-methyl-1-piperazinyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC18H21FN4O3
  • Average mass360.383 Da
  • Monoisotopic mass360.159760 Da
  • ChemSpider ID2640916

More details:

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

2,4(1H,3H)-Pyrimidinedione, 5-acetyl-3-[(4-fluorophenyl)methyl]-1-(4-methyl-1-piperazinyl)- [ACD/Index Name]
338399-28-3 [RN]
5-Acetyl-3-(4-fluorbenzyl)-1-(4-methyl-1-piperazinyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-Acetyl-3-(4-fluorobenzyl)-1-(4-methyl-1-piperazinyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-Acétyl-3-(4-fluorobenzyl)-1-(4-méthyl-1-pipérazinyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
5-Acetyl-3-[(4-fluorophenyl)methyl]-1-(4-methyl-1-piperazinyl)-2,4(1H,3H)-pyrimidinedione
5-acetyl-3-(4-fluorobenzyl)-1-(4-methylpiperazino)-2,4(1H,3H)-pyrimidinedione
5-acetyl-3-[(4-fluorophenyl)methyl]-1-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
5-acetyl-3-[(4-fluorophenyl)methyl]-1-(4-methylpiperazin-1-yl)pyrimidine-2,4-dione
MFCD00172970 [MDL number]

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

Bionet1_000869 [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: 501.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.9±32.9 °C
    Index of Refraction: 1.601
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.52
    ACD/LogD (pH 5.5): -1.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.54
    Polar Surface Area: 64 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 268.8±3.0 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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-011  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  1234
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4878.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.722E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -17.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4324
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7185  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0310  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2466
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7324
 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):  5.13E-007 Pa (3.85E-009 mm Hg)
  Log Koa (Koawin est  ): 18.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84 
       Octanol/air (Koa) model:  7.6E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.3320 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.472500 E-17 cm3/molecule-sec
      Half-Life =     2.425 Days (at 7E11 mol/cm3)
      Half-Life =     58.209 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1879
      Log Koc:  3.274 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.503E+016  hours   (1.043E+015 days)
    Half-Life from Model Lake : 2.731E+017  hours   (1.138E+016 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       1.31e-010       1.84         1000       
   Water     49.9            4.32e+003    1000       
   Soil      50              8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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