ChemSpider 2D Image | 7-{2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethylpurine-2,6-dione | C21H24N6O5

7-{2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethylpurine-2,6-dione

  • Molecular FormulaC21H24N6O5
  • Average mass440.453 Da
  • Monoisotopic mass440.180817 Da
  • ChemSpider ID974309

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

1H-Purine-2,6-dione, 7-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
7-(2-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-2-oxoethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
7-(2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
7-{2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl}-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-{2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-{2-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-2-oxoéthyl}-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-{2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl}-1,3-dimethylpurine-2,6-dione
349441-38-9 [RN]
7-[2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-2-oxo-ethyl]-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
7-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03033738 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 690.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.1±3.0 kJ/mol
    Flash Point: 371.1±34.3 °C
    Index of Refraction: 1.720
    Molar Refractivity: 114.4±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.15
    ACD/KOC (pH 5.5): 30.81
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 2.48
    ACD/KOC (pH 7.4): 66.40
    Polar Surface Area: 100 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 64.9±7.0 dyne/cm
    Molar Volume: 289.5±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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-017  (Modified Grain method)
    Subcooled liquid VP: 1.36E-013 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):  257.9
       log Kow used: -0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0143e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.081E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -20.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1520
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8995  (months      )
   Biowin4 (Primary Survey Model) :   3.1102  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3284
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3444
 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):  1.81E-011 Pa (1.36E-013 mm Hg)
  Log Koa (Koawin est  ): 19.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+005 
       Octanol/air (Koa) model:  1.42E+007 
   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 = 414.2332 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.591 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  10
      Log Koc:  1.000 

 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: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+019  hours   (4.491E+017 days)
    Half-Life from Model Lake : 1.176E+020  hours   (4.899E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.07e-008       0.509        1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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