ChemSpider 2D Image | 1-[(3-Benzyl-7-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl]-3-methyl-2,4,5-imidazolidinetrione | C21H22N6O5

1-[(3-Benzyl-7-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl]-3-methyl-2,4,5-imidazolidinetrione

  • Molecular FormulaC21H22N6O5
  • Average mass438.437 Da
  • Monoisotopic mass438.165161 Da
  • ChemSpider ID10929883

More details:






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

1-[(3-Benzyl-7-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl]-3-methyl-2,4,5-imidazolidinetrione [ACD/IUPAC Name]
1-[(3-Benzyl-7-butyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)méthyl]-3-méthyl-2,4,5-imidazolidinetrione [French] [ACD/IUPAC Name]
1-[(3-Benzyl-7-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl]-3-methyl-2,4,5-imidazolidintrion [German] [ACD/IUPAC Name]
2,4,5-Imidazolidinetrione, 1-[[7-butyl-2,3,6,7-tetrahydro-2,6-dioxo-3-(phenylmethyl)-1H-purin-8-yl]methyl]-3-methyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.712
Molar Refractivity: 115.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.82
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 74.92
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.90
ACD/KOC (pH 7.4): 74.39
Polar Surface Area: 125 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 65.6±7.0 dyne/cm
Molar Volume: 293.6±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  884.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-022  (Modified Grain method)
    Subcooled liquid VP: 1.51E-018 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):  8.319
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.039E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -23.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7753
   Biowin2 (Non-Linear Model)     :   0.6048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5135
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1635
 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):  2.01E-016 Pa (1.51E-018 mm Hg)
  Log Koa (Koawin est  ): 26.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+010 
       Octanol/air (Koa) model:  3.27E+013 
   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 =  55.9394 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.294 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    :  259.9
      Log Koc:  2.415 

 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 = 1.397 (BCF = 24.96)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+022  hours   (5.299E+020 days)
    Half-Life from Model Lake : 1.387E+023  hours   (5.781E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.44e-006       4.59         1000       
   Water     14.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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