ChemSpider 2D Image | 8-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione | C20H23N7O2

8-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC20H23N7O2
  • Average mass393.442 Da
  • Monoisotopic mass393.191315 Da
  • ChemSpider ID560778

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-8-[[3-(1H-imidazol-1-yl)propyl]amino]-3-methyl-7-(1-phenylethyl)- [ACD/Index Name]
8-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{[3-(1H-Imidazol-1-yl)propyl]amino}-3-méthyl-7-(1-phényléthyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
476480-28-1 [RN]
6-Hydroxy-8-(3-imidazol-1-yl-propylamino)-3-methyl-7-(1-phenyl-ethyl)-3,7-dihydro-purin-2-one
6-hydroxy-8-{[3-(1H-imidazol-1-yl)propyl]amino}-3-methyl-7-(1-phenylethyl)-3,7-dihydro-2H-purin-2-one
8-((3-(1H-IMIDAZOL-1-YL)PR)AMINO)3-ME-7-(1-PH-ET)3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-(3-Imidazol-1-yl-propylamino)-3-methyl-7-(1-phenyl-ethyl)-3,7-dihydro-purine-2,6-dione
8-(3-imidazol-1-ylpropylamino)-3-methyl-7-(1-phenylethyl)purine-2,6-dione

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

BAS 05914512 [DBID]
MLS000034580 [DBID]
SMR000013531 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.700
    Molar Refractivity: 109.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.31
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 16.95
    ACD/KOC (pH 7.4): 243.89
    Polar Surface Area: 97 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 58.1±7.0 dyne/cm
    Molar Volume: 284.4±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-017  (Modified Grain method)
    Subcooled liquid VP: 9.56E-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):  8.929
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.502E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -15.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4546
   Biowin2 (Non-Linear Model)     :   0.0638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2168  (months      )
   Biowin4 (Primary Survey Model) :   3.1766  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4110
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0351
 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):  1.27E-011 Pa (9.56E-014 mm Hg)
  Log Koa (Koawin est  ): 18.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+005 
       Octanol/air (Koa) model:  2.42E+006 
   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 =  93.5367 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 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    :  1049
      Log Koc:  3.021 

 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 = 1.622 (BCF = 41.92)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.467E+014  hours   (1.861E+013 days)
    Half-Life from Model Lake : 4.873E+015  hours   (2.03E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.000296        2.75         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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