ChemSpider 2D Image | 6-[4-(2-Fluorophenyl)-1-piperazinyl]-3-(4-methoxyphenyl)-2,4(1H,3H)-pyrimidinedione | C21H21FN4O3

6-[4-(2-Fluorophenyl)-1-piperazinyl]-3-(4-methoxyphenyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC21H21FN4O3
  • Average mass396.415 Da
  • Monoisotopic mass396.159760 Da
  • ChemSpider ID2490901

More details:

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

2,4(1H,3H)-Pyrimidinedione, 6-[4-(2-fluorophenyl)-1-piperazinyl]-3-(4-methoxyphenyl)- [ACD/Index Name]
6-[4-(2-Fluorophenyl)-1-piperazinyl]-3-(4-methoxyphenyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-[4-(2-Fluorophényl)-1-pipérazinyl]-3-(4-méthoxyphényl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-[4-(2-Fluorphenyl)-1-piperazinyl]-3-(4-methoxyphenyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-(4-(2-fluorophenyl)piperazin-1-yl)-3-(4-methoxyphenyl)pyrimidine-2,4(1H,3H)-dione
6-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-1H-pyrimidine-2,4-dione
6-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methoxyphenyl)pyrimidine-2,4(1H,3H)-dione
847398-76-9 [RN]

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

MLS000045890 [DBID]
SMR000028274 [DBID]
ZINC04004592 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.622
    Molar Refractivity: 104.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.80
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 11.45
    ACD/KOC (pH 7.4): 179.70
    Polar Surface Area: 65 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 296.6±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-013  (Modified Grain method)
    Subcooled liquid VP: 5.49E-011 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):  207.3
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.548E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -12.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5298
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3485  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7904  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2730
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5322
 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):  7.32E-009 Pa (5.49E-011 mm Hg)
  Log Koa (Koawin est  ): 13.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  410 
       Octanol/air (Koa) model:  21.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.2318 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  1.348E+004
      Log Koc:  4.130 

 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 = 0.374 (BCF = 2.368)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+011  hours   (7.06E+009 days)
    Half-Life from Model Lake : 1.848E+012  hours   (7.702E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00136         1.4          1000       
   Water     39.9            4.32e+003    1000       
   Soil      60              8.64e+003    1000       
   Sediment  0.0991          3.89e+004    0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement