ChemSpider 2D Image | 6-Ethyl-8-(4-hydroxyphenyl)-1,3-dimethyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C23H21N5O3

6-Ethyl-8-(4-hydroxyphenyl)-1,3-dimethyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC23H21N5O3
  • Average mass415.444 Da
  • Monoisotopic mass415.164429 Da
  • ChemSpider ID1166858

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 6-ethyl-8-(4-hydroxyphenyl)-1,3-dimethyl-7-phenyl- [ACD/Index Name]
6-Ethyl-8-(4-hydroxyphenyl)-1,3-dimethyl-7-phenyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
6-Ethyl-8-(4-hydroxyphenyl)-1,3-dimethyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
6-Éthyl-8-(4-hydroxyphényl)-1,3-diméthyl-7-phényl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
3-Ethyl-1-(4-hydroxy-phenyl)-5,7-dimethyl-2-phenyl-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
4-(6-ethyl-1,3-dimethyl-2,4-dioxo-7-phenyl-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-9-ium-8-yl)benzenolate
4-(6-ethyl-1,3-dimethyl-2,4-dioxo-7-phenyl-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-9-ium-8-yl)phenolate
6-ethyl-8-(4-hydroxyphenyl)-1,3-dimethyl-7-phenyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine-2,4-dione
704873-90-5 [RN]
8-ethyl-6-(4-hydroxyphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione

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

A3683/0156248 [DBID]
ZINC01271847 [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: 584.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 307.5±32.9 °C
    Index of Refraction: 1.715
    Molar Refractivity: 116.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 37.68
    ACD/KOC (pH 5.5): 232.76
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 375.37
    ACD/KOC (pH 7.4): 2318.80
    Polar Surface Area: 83 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 57.8±7.0 dyne/cm
    Molar Volume: 297.1±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-018  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  2.082
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.619E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -20.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8488
   Biowin2 (Non-Linear Model)     :   0.6007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4371
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0844
 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):  2.51E-013 Pa (1.88E-015 mm Hg)
  Log Koa (Koawin est  ): 24.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+007 
       Octanol/air (Koa) model:  5E+011 
   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 =  32.7457 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.836E+004
      Log Koc:  4.264 

 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 = 2.598 (BCF = 396.3)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.205E+018  hours   (2.169E+017 days)
    Half-Life from Model Lake : 5.678E+019  hours   (2.366E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       1.93e-006       7.84         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.75            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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