ChemSpider 2D Image | 3-(4-Chlorobenzyl)-1,6,7-trimethyl-8-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C20H22ClN5O2

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

  • Molecular FormulaC20H22ClN5O2
  • Average mass399.874 Da
  • Monoisotopic mass399.146210 Da
  • ChemSpider ID4993123

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-[(4-chlorophenyl)methyl]-1,6,7-trimethyl-8-propyl- [ACD/Index Name]
3-(4-Chlorbenzyl)-1,6,7-trimethyl-8-propyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
3-(4-Chlorobenzyl)-1,6,7-trimethyl-8-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
3-(4-Chlorobenzyl)-1,6,7-triméthyl-8-propyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
3-[(4-chlorophenyl)methyl]-1,6,7-trimethyl-8-propyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
878720-95-7 [RN]

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

ASN 12663493 [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: 1.679
Molar Refractivity: 109.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 8.00
ACD/KOC (pH 5.5): 31.23
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 86.13
ACD/KOC (pH 7.4): 336.29
Polar Surface Area: 63 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 288.6±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-014  (Modified Grain method)
    Subcooled liquid VP: 9.1E-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):  0.1188
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.980E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -12.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4846
   Biowin2 (Non-Linear Model)     :   0.0288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9614  (months      )
   Biowin4 (Primary Survey Model) :   2.9699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3086
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8060
 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):  1.21E-009 Pa (9.1E-012 mm Hg)
  Log Koa (Koawin est  ): 17.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E+003 
       Octanol/air (Koa) model:  6.04E+004 
   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 =  13.4156 E-12 cm3/molecule-sec
      Half-Life =     0.797 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.567 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    :  2623
      Log Koc:  3.419 

 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 = 3.284 (BCF = 1921)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.955E+010  hours   (3.314E+009 days)
    Half-Life from Model Lake : 8.678E+011  hours   (3.616E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.00956         19.1         1000       
   Water     5.53            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  24.3            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

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