ChemSpider 2D Image | 2-(3-Benzyl-7-isobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide | C26H28FN5O3

2-(3-Benzyl-7-isobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide

  • Molecular FormulaC26H28FN5O3
  • Average mass477.531 Da
  • Monoisotopic mass477.217621 Da
  • ChemSpider ID4308890

More details:

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

1H-Purine-1-acetamide, N-[2-(4-fluorophenyl)ethyl]-2,3,6,7-tetrahydro-7-(2-methylpropyl)-2,6-dioxo-3-(phenylmethyl)- [ACD/Index Name]
2-(3-Benzyl-7-isobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide [ACD/IUPAC Name]
2-(3-Benzyl-7-isobutyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-1-yl)-N-[2-(4-fluorophényl)éthyl]acétamide [French] [ACD/IUPAC Name]
2-(3-Benzyl-7-isobutyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-N-[2-(4-fluorphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]

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: 1.630
Molar Refractivity: 132.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 368.00
ACD/KOC (pH 5.5): 2389.11
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 368.00
ACD/KOC (pH 7.4): 2389.12
Polar Surface Area: 88 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 371.4±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-018  (Modified Grain method)
    Subcooled liquid VP: 5.38E-015 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):  0.07409
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -15.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1031
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6299  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4954
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8441
 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):  7.17E-013 Pa (5.38E-015 mm Hg)
  Log Koa (Koawin est  ): 20.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E+006 
       Octanol/air (Koa) model:  7.23E+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 =  47.9180 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.679 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    :  3.34E+004
      Log Koc:  4.524 

 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 = 3.023 (BCF = 1054)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.62E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.277E+014  hours   (9.486E+012 days)
    Half-Life from Model Lake : 2.484E+015  hours   (1.035E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0035          5.36         1000       
   Water     3.31            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  10.9            3.89e+004    0          
     Persistence Time: 8.61e+003 hr

Click to predict properties on the Chemicalize site


Advertisement