ChemSpider 2D Image | 8-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C19H23ClN6O2

8-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC19H23ClN6O2
  • Average mass402.878 Da
  • Monoisotopic mass402.157104 Da
  • ChemSpider ID11088455

More details:

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

1H-Purine-2,6-dione, 8-[[4-(5-chloro-2-methylphenyl)-1-piperazinyl]methyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
8-{[4-(5-Chlor-2-methylphenyl)-1-piperazinyl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{[4-(5-Chloro-2-méthylphényl)-1-pipérazinyl]méthyl}-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-((4-(5-chloro-2-methylphenyl)piperazin-1-yl)methyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione
8-[4-(5-Chloro-2-methyl-phenyl)-piperazin-1-ylmethyl]-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
8-{[4-(5-chloro-2-methylphenyl)piperazinyl]methyl}-1,3-dimethyl-1,3,7-trihydro purine-2,6-dione
915925-86-9 [RN]
AB01262242-02
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 652.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.5±34.3 °C
    Index of Refraction: 1.642
    Molar Refractivity: 105.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 19.47
    ACD/KOC (pH 5.5): 230.05
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 41.98
    ACD/KOC (pH 7.4): 495.96
    Polar Surface Area: 76 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 292.8±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):  666.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-015  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  672.1
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  732.75 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 :   2.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -15.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0175
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5178  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4566  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4547
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9872
 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):  1.79E-010 Pa (1.34E-012 mm Hg)
  Log Koa (Koawin est  ): 15.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+004 
       Octanol/air (Koa) model:  1.61E+003 
   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 = 272.3678 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.275 Min
   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    :  4761
      Log Koc:  3.678 

 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:  2.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.623E+013  hours   (2.343E+012 days)
    Half-Life from Model Lake : 6.134E+014  hours   (2.556E+013 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       0.000248        0.937        1000       
   Water     49.9            4.32e+003    1000       
   Soil      50              8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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