ChemSpider 2D Image | 8-{[4-(4-Fluorophenyl)-1-piperazinyl]methyl}-7-isobutyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C22H29FN6O2

8-{[4-(4-Fluorophenyl)-1-piperazinyl]methyl}-7-isobutyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC22H29FN6O2
  • Average mass428.503 Da
  • Monoisotopic mass428.233612 Da
  • ChemSpider ID4074919

More details:

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

1H-Purine-2,6-dione, 8-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl-7-(2-methylpropyl)- [ACD/Index Name]
8-{[4-(4-Fluorophenyl)-1-piperazinyl]methyl}-7-isobutyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{[4-(4-Fluorophényl)-1-pipérazinyl]méthyl}-7-isobutyl-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-{[4-(4-Fluorophenyl)piperazin-1-yl]methyl}-7-isobutyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
8-{[4-(4-Fluorphenyl)-1-piperazinyl]methyl}-7-isobutyl-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
8-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione
851941-71-4 [RN]
AC1NKO3R
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 611.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.4±34.3 °C
    Index of Refraction: 1.642
    Molar Refractivity: 117.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 14.56
    ACD/KOC (pH 5.5): 139.17
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 88.13
    ACD/KOC (pH 7.4): 842.49
    Polar Surface Area: 65 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 325.1±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-014  (Modified Grain method)
    Subcooled liquid VP: 9.57E-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):  7.191
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -14.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6770
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3357  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6670  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6585
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6409
 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):  1.28E-009 Pa (9.57E-012 mm Hg)
  Log Koa (Koawin est  ): 17.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+003 
       Octanol/air (Koa) model:  1.22E+005 
   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 = 208.8746 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5448
      Log Koc:  3.736 

 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 = 1.510 (BCF = 32.39)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.33E+013  hours   (1.387E+012 days)
    Half-Life from Model Lake : 3.632E+014  hours   (1.513E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       1.47e-005       1.23         1000       
   Water     7.81            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  0.159           3.89e+004    0          
     Persistence Time: 6.07e+003 hr

    Click to predict properties on the Chemicalize site


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