Found 1233 results

Search term: MF = 'C_{26}H_{26}N_{6}O_{3}'
ChemSpider 2D Image | 2-[8-(4-Butylphenyl)-1-methyl-2,4-dioxo-7-phenyl-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetamide | C26H26N6O3

2-[8-(4-Butylphenyl)-1-methyl-2,4-dioxo-7-phenyl-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetamide

  • Molecular FormulaC26H26N6O3
  • Average mass470.523 Da
  • Monoisotopic mass470.206635 Da
  • ChemSpider ID11094373

More details:

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

2-[8-(4-Butylphenyl)-1-methyl-2,4-dioxo-7-phenyl-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetamid [German] [ACD/IUPAC Name]
2-[8-(4-Butylphenyl)-1-methyl-2,4-dioxo-7-phenyl-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl]acetamide [ACD/IUPAC Name]
2-[8-(4-Butylphényl)-1-méthyl-2,4-dioxo-7-phényl-1,2,4,8-tétrahydro-3H-imidazo[2,1-f]purin-3-yl]acétamide [French] [ACD/IUPAC Name]
3H-Imidazo[2,1-f]purine-3-acetamide, 8-(4-butylphenyl)-1,2,4,8-tetrahydro-1-methyl-2,4-dioxo-7-phenyl- [ACD/Index Name]
2-(8-(4-butylphenyl)-1-methyl-2,4-dioxo-7-phenyl-1H-imidazo[2,1-f]purin-3(2H,4H,8H)-yl)acetamide
2-[8-(4-butylphenyl)-1-methyl-2,4-dioxo-7-phenyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-3-yl]acetamide
896299-43-7 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 658.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 352.0±34.3 °C
Index of Refraction: 1.701
Molar Refractivity: 132.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 20.08
ACD/KOC (pH 5.5): 138.65
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 250.94
ACD/KOC (pH 7.4): 1732.55
Polar Surface Area: 106 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 342.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  821.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-020  (Modified Grain method)
    Subcooled liquid VP: 8.62E-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):  0.7017
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -21.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0254
   Biowin2 (Non-Linear Model)     :   0.9628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3825
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9886
 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):  1.15E-014 Pa (8.62E-017 mm Hg)
  Log Koa (Koawin est  ): 25.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E+008 
       Octanol/air (Koa) model:  2.88E+012 
   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 =  19.0822 E-12 cm3/molecule-sec
      Half-Life =     0.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.726 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    :  3.149E+004
      Log Koc:  4.498 

 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 = 2.188 (BCF = 154.3)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+020  hours   (4.518E+018 days)
    Half-Life from Model Lake : 1.183E+021  hours   (4.929E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       2.81e-006       13.5         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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