ChemSpider 2D Image | 8-[(4-Ethyl-1-piperazinyl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione | C22H30N6O2

8-[(4-Ethyl-1-piperazinyl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC22H30N6O2
  • Average mass410.513 Da
  • Monoisotopic mass410.243011 Da
  • ChemSpider ID2263697

More details:

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

1H-Purine-2,6-dione, 8-[(4-ethyl-1-piperazinyl)methyl]-3,7-dihydro-1,3-dimethyl-7-(2-phenylethyl)- [ACD/Index Name]
8-[(4-Ethyl-1-piperazinyl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(4-Ethyl-1-piperazinyl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(4-Éthyl-1-pipérazinyl)méthyl]-1,3-diméthyl-7-(2-phényléthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-((4-ethylpiperazin-1-yl)methyl)-1,3-dimethyl-7-phenethyl-1H-purine-2,6(3H,7H)-dione
8-((4-ethylpiperazin-1-yl)methyl)-1,3-dimethyl-7-phenethyl-3,7-dihydro-1h-purine-2,6-dione
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
847241-75-2 [RN]

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

MLS000101944 [DBID]
SMR000017854 [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: 607.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.4±34.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 117.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 0.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.48
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 13.60
    ACD/KOC (pH 7.4): 164.94
    Polar Surface Area: 65 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 323.1±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-015  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  72.31
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  258.43 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 :   8.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.110E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -16.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3243
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6158  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5702
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3685
 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):  7.09E-010 Pa (5.32E-012 mm Hg)
  Log Koa (Koawin est  ): 18.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E+003 
       Octanol/air (Koa) model:  5.02E+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 = 237.5337 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 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    :  2954
      Log Koc:  3.470 

 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 = 0.708 (BCF = 5.104)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+015  hours   (6.11E+013 days)
    Half-Life from Model Lake :   1.6E+016  hours   (6.665E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.42e-006       1.08         1000       
   Water     28.2            4.32e+003    1000       
   Soil      71.7            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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