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Search term: CNXCGWWADKVBCP (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 8-(4-Methoxybenzyl)-1,6,7-trimethyl-3-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C21H25N5O3

8-(4-Methoxybenzyl)-1,6,7-trimethyl-3-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC21H25N5O3
  • Average mass395.455 Da
  • Monoisotopic mass395.195740 Da
  • ChemSpider ID2414198

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-[(4-methoxyphenyl)methyl]-1,6,7-trimethyl-3-propyl- [ACD/Index Name]
8-(4-Methoxybenzyl)-1,6,7-trimethyl-3-propyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
8-(4-Methoxybenzyl)-1,6,7-trimethyl-3-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
8-(4-Méthoxybenzyl)-1,6,7-triméthyl-3-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
6-[(4-Methoxyphenyl)methyl]-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
8-[(4-methoxyphenyl)methyl]-1,6,7-trimethyl-3-propyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
876902-50-0 [RN]

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

BAS 12524382 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 110.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 2.69
ACD/KOC (pH 5.5): 14.58
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 38.50
ACD/KOC (pH 7.4): 208.21
Polar Surface Area: 72 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 301.0±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-014  (Modified Grain method)
    Subcooled liquid VP: 6.73E-012 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):  0.3833
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039642 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.476E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -13.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8010
   Biowin2 (Non-Linear Model)     :   0.6921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1197  (months      )
   Biowin4 (Primary Survey Model) :   3.2187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1060
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3052
 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):  8.97E-010 Pa (6.73E-012 mm Hg)
  Log Koa (Koawin est  ): 17.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E+003 
       Octanol/air (Koa) model:  2.07E+005 
   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 =  39.4388 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.254 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    :  1153
      Log Koc:  3.062 

 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 = 2.850 (BCF = 707.2)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.854E+011  hours   (4.106E+010 days)
    Half-Life from Model Lake : 1.075E+013  hours   (4.479E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.00131         6.51         1000       
   Water     7.45            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.48            1.3e+004     0          
     Persistence Time: 3.14e+003 hr




                    

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