ChemSpider 2D Image | (1-Methyl-2,4-dioxo-8-p-tolyl-1,2,4,6,7,8-hexahydro-imidazo[2,1-f]purin-3-yl)-acetic acid ethyl ester | C19H21N5O4

(1-Methyl-2,4-dioxo-8-p-tolyl-1,2,4,6,7,8-hexahydro-imidazo[2,1-f]purin-3-yl)-acetic acid ethyl ester

  • Molecular FormulaC19H21N5O4
  • Average mass383.401 Da
  • Monoisotopic mass383.159363 Da
  • ChemSpider ID565155

More details:

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

(1-Methyl-2,4-dioxo-8-p-tolyl-1,2,4,6,7,8-hexahydro-imidazo[2,1-f]purin-3-yl)-acetic acid ethyl ester
[1-Méthyl-8-(4-méthylphényl)-2,4-dioxo-1,2,4,6,7,8-hexahydro-3H-imidazo[2,1-f]purin-3-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
3H-Imidazo[2,1-f]purine-3-acetic acid, 1,2,4,6,7,8-hexahydro-1-methyl-8-(4-methylphenyl)-2,4-dioxo-, ethyl ester [ACD/Index Name]
Ethyl [1-methyl-8-(4-methylphenyl)-2,4-dioxo-1,2,4,6,7,8-hexahydro-3H-imidazo[2,1-f]purin-3-yl]acetate [ACD/IUPAC Name]
Ethyl-[1-methyl-8-(4-methylphenyl)-2,4-dioxo-1,2,4,6,7,8-hexahydro-3H-imidazo[2,1-f]purin-3-yl]acetat [German] [ACD/IUPAC Name]
300394-36-9 [RN]
ethyl 2-(1-methyl-2,4-dioxo-8-(p-tolyl)-7,8-dihydro-1H-imidazo[2,1-f]purin-3(2H,4H,6H)-yl)acetate
ethyl 2-[1-methyl-8-(4-methylphenyl)-2,4-dioxo-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purin-3-yl]acetate

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

BAS 00288237 [DBID]
MLS000030280 [DBID]
SMR000001336 [DBID]
ZINC00894603 [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: 601.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 317.4±34.3 °C
    Index of Refraction: 1.688
    Molar Refractivity: 102.2±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 49.84
    ACD/KOC (pH 5.5): 561.32
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.93
    ACD/KOC (pH 7.4): 596.15
    Polar Surface Area: 88 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 57.8±7.0 dyne/cm
    Molar Volume: 267.9±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-014  (Modified Grain method)
    Subcooled liquid VP: 2.48E-011 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):  3.761
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.190E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -12.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5886
   Biowin2 (Non-Linear Model)     :   0.4995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1624  (months      )
   Biowin4 (Primary Survey Model) :   3.1670  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0438
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1676
 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):  3.31E-009 Pa (2.48E-011 mm Hg)
  Log Koa (Koawin est  ): 16.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  907 
       Octanol/air (Koa) model:  4.63E+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 = 212.1154 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 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    :  163
      Log Koc:  2.212 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.017 (BCF = 103.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.611E+011  hours   (1.088E+010 days)
    Half-Life from Model Lake : 2.849E+012  hours   (1.187E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00135         1.21         1000       
   Water     9.35            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.868           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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