ChemSpider 2D Image | Ethyl {4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]-1-piperazinyl}acetate | C23H30N6O4

Ethyl {4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]-1-piperazinyl}acetate

  • Molecular FormulaC23H30N6O4
  • Average mass454.522 Da
  • Monoisotopic mass454.232849 Da
  • ChemSpider ID11065181

More details:

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

{4-[3-Méthyl-2,6-dioxo-7-(3-phénylpropyl)-2,3,6,7-tétrahydro-1H-purin-8-yl]-1-pipérazinyl}acétate d'éthyle [French] [ACD/IUPAC Name]
1-Piperazineacetic acid, 4-[2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-7-(3-phenylpropyl)-1H-purin-8-yl]-, ethyl ester [ACD/Index Name]
Ethyl {4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]-1-piperazinyl}acetate [ACD/IUPAC Name]
Ethyl-{4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]-1-piperazinyl}acetat [German] [ACD/IUPAC Name]
ethyl 2-(4-(3-methyl-2,6-dioxo-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-yl)acetate
ethyl 2-{4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]piperazin-1-yl}acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 123.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 45.95
ACD/KOC (pH 5.5): 508.07
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.07
ACD/KOC (pH 7.4): 619.87
Polar Surface Area: 100 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 337.6±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-016  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  41.21
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1785.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -17.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6828
   Biowin2 (Non-Linear Model)     :   0.6872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0273  (months      )
   Biowin4 (Primary Survey Model) :   3.0693  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1184
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9829
 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):  2.31E-011 Pa (1.73E-013 mm Hg)
  Log Koa (Koawin est  ): 17.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+005 
       Octanol/air (Koa) model:  1.49E+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 = 223.0551 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   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    :  2.874E+004
      Log Koc:  4.458 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+016  hours   (7.076E+014 days)
    Half-Life from Model Lake : 1.853E+017  hours   (7.719E+015 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       1.01e-005       1.14         1000       
   Water     48.2            1.44e+003    1000       
   Soil      51.7            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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