ChemSpider 2D Image | 2-[3-Benzyl-7-(2-methoxyethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide | C21H22N6O5

2-[3-Benzyl-7-(2-methoxyethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

  • Molecular FormulaC21H22N6O5
  • Average mass438.437 Da
  • Monoisotopic mass438.165161 Da
  • ChemSpider ID2553638

More details:

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

1H-Purine-1-acetamide, 2,3,6,7-tetrahydro-7-(2-methoxyethyl)-N-(5-methyl-3-isoxazolyl)-2,6-dioxo-3-(phenylmethyl)- [ACD/Index Name]
2-[3-Benzyl-7-(2-methoxyethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamid [German] [ACD/IUPAC Name]
2-[3-Benzyl-7-(2-methoxyethyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide [ACD/IUPAC Name]
2-[3-Benzyl-7-(2-méthoxyéthyl)-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-1-yl]-N-(5-méthyl-1,2-oxazol-3-yl)acétamide [French] [ACD/IUPAC Name]

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

MLS000568103 [DBID]
SMR000154443 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.676
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.09
ACD/KOC (pH 5.5): 219.33
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.09
ACD/KOC (pH 7.4): 219.32
Polar Surface Area: 123 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 305.9±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-018  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  514.6
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.36 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.917E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -19.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5844
   Biowin2 (Non-Linear Model)     :   0.1709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1145  (months      )
   Biowin4 (Primary Survey Model) :   3.3472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2722
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8196
 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):  1.97E-012 Pa (1.48E-014 mm Hg)
  Log Koa (Koawin est  ): 20.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+006 
       Octanol/air (Koa) model:  2.94E+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 = 192.2362 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 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    :  460
      Log Koc:  2.663 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.406E+018  hours   (5.858E+016 days)
    Half-Life from Model Lake : 1.534E+019  hours   (6.39E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.56e-006       1.34         1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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