ChemSpider 2D Image | 1,6,7-Trimethyl-8-(4-methylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C18H19N5O2

1,6,7-Trimethyl-8-(4-methylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC18H19N5O2
  • Average mass337.376 Da
  • Monoisotopic mass337.153870 Da
  • ChemSpider ID4070493

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

1,6,7-Trimethyl-8-(4-methylbenzyl)-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
1,6,7-Trimethyl-8-(4-methylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
1,6,7-Triméthyl-8-(4-méthylbenzyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
1H-imidazo[2,1-f]purin-2(8H)-one, 4-hydroxy-1,6,7-trimethyl-8-[(4-methylphenyl)methyl]-
1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 1,6,7-trimethyl-8-[(4-methylphenyl)methyl]- [ACD/Index Name]
1,6,7-trimethyl-8-[(4-methylphenyl)methyl]-1,3,5-trihydro-4-imidazolino[1,2-h] purine-2,4-dione
2,3,7-Trimethyl-1-(4-methyl-benzyl)-1H,7H-1,3a,5,7,8-pentaaza-cyclopenta[a]indene-4,6-dione
4,7,8-trimethyl-6-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
4-hydroxy-1,6,7-trimethyl-8-(4-methylbenzyl)-1H-imidazo[2,1-f]purin-2(8H)-one
879464-59-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02199644 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 94.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.04
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 8.05
ACD/KOC (pH 7.4): 74.75
Polar Surface Area: 72 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 241.1±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-015  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  3.615
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.673E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -12.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7514
   Biowin2 (Non-Linear Model)     :   0.4909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2313  (months      )
   Biowin4 (Primary Survey Model) :   3.1568  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1866
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7479
 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):  3.12E-010 Pa (2.34E-012 mm Hg)
  Log Koa (Koawin est  ): 16.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E+003 
       Octanol/air (Koa) model:  8.04E+003 
   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 =  12.7217 E-12 cm3/molecule-sec
      Half-Life =     0.841 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.089 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    :  580.4
      Log Koc:  2.764 

 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 = 2.290 (BCF = 194.9)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.894E+011  hours   (7.891E+009 days)
    Half-Life from Model Lake : 2.066E+012  hours   (8.608E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0191          20.2         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.98            1.3e+004     0          
     Persistence Time: 2.81e+003 hr




                    

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