ChemSpider 2D Image | 3-(3-Chlorobenzyl)-8-(2-methoxyethyl)-1,6,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C20H22ClN5O3

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

  • Molecular FormulaC20H22ClN5O3
  • Average mass415.873 Da
  • Monoisotopic mass415.141113 Da
  • ChemSpider ID2414635

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 3-[(3-chlorophenyl)methyl]-8-(2-methoxyethyl)-1,6,7-trimethyl- [ACD/Index Name]
3-(3-Chlorbenzyl)-8-(2-methoxyethyl)-1,6,7-trimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
3-(3-Chlorobenzyl)-8-(2-methoxyethyl)-1,6,7-trimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
3-(3-Chlorobenzyl)-8-(2-méthoxyéthyl)-1,6,7-triméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
2-[(3-chlorophenyl)methyl]-6-(2-methoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
3-[(3-chlorophenyl)methyl]-8-(2-methoxyethyl)-1,6,7-trimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
878410-98-1 [RN]

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

BAS 12663369 [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: 1.671
    Molar Refractivity: 110.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 2.84
    ACD/KOC (pH 5.5): 15.24
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 44.17
    ACD/KOC (pH 7.4): 236.79
    Polar Surface Area: 72 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 295.1±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-015  (Modified Grain method)
    Subcooled liquid VP: 4.37E-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):  1.119
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.142E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -14.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1296
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9174  (months      )
   Biowin4 (Primary Survey Model) :   2.9370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3547
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0632
 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):  5.83E-010 Pa (4.37E-012 mm Hg)
  Log Koa (Koawin est  ): 18.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15E+003 
       Octanol/air (Koa) model:  3.85E+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 =  23.7943 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.394 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    :  263.2
      Log Koc:  2.420 

 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 = 2.316 (BCF = 207)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.173E+012  hours   (3.822E+011 days)
    Half-Life from Model Lake : 1.001E+014  hours   (4.17E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.000249        10.8         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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