ChemSpider 2D Image | 2-{8-[(4-Benzyl-1-piperazinyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}acetamide | C21H27N7O3

2-{8-[(4-Benzyl-1-piperazinyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}acetamide

  • Molecular FormulaC21H27N7O3
  • Average mass425.484 Da
  • Monoisotopic mass425.217529 Da
  • ChemSpider ID2588215

More details:

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

2-{8-[(4-Benzyl-1-piperazinyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}acetamid [German] [ACD/IUPAC Name]
2-{8-[(4-Benzyl-1-piperazinyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}acetamide [ACD/IUPAC Name]
2-{8-[(4-Benzyl-1-pipérazinyl)méthyl]-1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl}acétamide [French] [ACD/IUPAC Name]
7H-Purine-7-acetamide, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-8-[[4-(phenylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2-[8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
2-{8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}acetamide
2-{8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}acetamide
851940-86-8 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 681.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.0±3.0 kJ/mol
    Flash Point: 365.9±34.3 °C
    Index of Refraction: 1.695
    Molar Refractivity: 116.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: -0.90
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.74
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.59
    Polar Surface Area: 108 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 61.5±7.0 dyne/cm
    Molar Volume: 301.9±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-017  (Modified Grain method)
    Subcooled liquid VP: 2.34E-014 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):  294.1
       log Kow used: -0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0213e+005 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 :   6.97E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -23.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4727
   Biowin2 (Non-Linear Model)     :   0.0479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7171  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5379
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7683
 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):  3.12E-012 Pa (2.34E-014 mm Hg)
  Log Koa (Koawin est  ): 23.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E+005 
       Octanol/air (Koa) model:  2.54E+010 
   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 = 237.7693 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    :  705.3
      Log Koc:  2.848 

 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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.733E+022  hours   (7.22E+020 days)
    Half-Life from Model Lake :  1.89E+023  hours   (7.876E+021 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       6.21e-011       1.08         1000       
   Water     53.7            4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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