ChemSpider 2D Image | (3-Butyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl 3-acetamido-3-phenylpropanoate | C24H31N5O5

(3-Butyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl 3-acetamido-3-phenylpropanoate

  • Molecular FormulaC24H31N5O5
  • Average mass469.533 Da
  • Monoisotopic mass469.232513 Da
  • ChemSpider ID11026946

More details:

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

(3-Butyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl 3-acetamido-3-phenylpropanoate [ACD/IUPAC Name]
(3-Butyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl-3-acetamido-3-phenylpropanoat [German] [ACD/IUPAC Name]
3-Acétamido-3-phénylpropanoate de (3-butyl-2,6-dioxo-7-propyl-2,3,6,7-tétrahydro-1H-purin-8-yl)méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(acetylamino)-, (3-butyl-2,3,6,7-tetrahydro-2,6-dioxo-7-propyl-1H-purin-8-yl)methyl ester [ACD/Index 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: 1.619
Molar Refractivity: 126.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.72
ACD/KOC (pH 5.5): 422.53
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.53
ACD/KOC (pH 7.4): 420.08
Polar Surface Area: 123 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 361.7±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  810.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-020  (Modified Grain method)
    Subcooled liquid VP: 1.67E-016 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):  2.597
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.732E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -18.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1449
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0590
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1937
 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):  2.23E-014 Pa (1.67E-016 mm Hg)
  Log Koa (Koawin est  ): 21.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+008 
       Octanol/air (Koa) model:  1.17E+009 
   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 =  68.7661 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.866 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    :  1214
      Log Koc:  3.084 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.643E-002  L/mol-sec
  Kb Half-Life at pH 8:     142.162  days   
  Kb Half-Life at pH 7:       3.892  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.676 (BCF = 47.39)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+017  hours   (8.377E+015 days)
    Half-Life from Model Lake : 2.193E+018  hours   (9.139E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.000809        3.73         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.35            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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