ChemSpider 2D Image | 7-(Adamantan-1-yl)-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C27H31N5O3

7-(Adamantan-1-yl)-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC27H31N5O3
  • Average mass473.567 Da
  • Monoisotopic mass473.242676 Da
  • ChemSpider ID3016429

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-7-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
7-(Adamantan-1-yl)-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
7-(Adamantan-1-yl)-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
7-(Adamantan-1-yl)-8-(2-hydroxy-2-phényléthyl)-1,3-diméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
2-Adamantan-1-yl-1-(2-hydroxy-2-phenyl-ethyl)-5,7-dimethyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
384376-84-5 [RN]
7-(1-adamantyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
7-adamantanyl-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4-dione
8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-7-(tricyclo[3.3.1.13,7]dec-1-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

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

A2815/0118995 [DBID]
EU-0053284 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 522.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 269.7±32.9 °C
    Index of Refraction: 1.784
    Molar Refractivity: 130.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 29.98
    ACD/KOC (pH 5.5): 139.74
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 762.06
    ACD/KOC (pH 7.4): 3552.20
    Polar Surface Area: 83 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 66.4±7.0 dyne/cm
    Molar Volume: 310.5±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-021  (Modified Grain method)
    Subcooled liquid VP: 1.21E-017 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):  0.05544
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.673E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -16.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6255
   Biowin2 (Non-Linear Model)     :   0.0753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1247  (months      )
   Biowin4 (Primary Survey Model) :   3.1468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2195
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4216
 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):  1.61E-015 Pa (1.21E-017 mm Hg)
  Log Koa (Koawin est  ): 21.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+009 
       Octanol/air (Koa) model:  1.16E+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 =  37.5295 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.420 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    :  5743
      Log Koc:  3.759 

 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 = 2.515 (BCF = 327.1)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.34E+015  hours   (9.748E+013 days)
    Half-Life from Model Lake : 2.552E+016  hours   (1.063E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.0766          6.84         1000       
   Water     7.63            1.44e+003    1000       
   Soil      68              2.88e+003    1000       
   Sediment  24.3            1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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