ChemSpider 2D Image | Ethyl [1,6,7-trimethyl-3-(2-methyl-2-propen-1-yl)-2,4-dioxo-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl]acetate | C18H23N5O4

Ethyl [1,6,7-trimethyl-3-(2-methyl-2-propen-1-yl)-2,4-dioxo-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl]acetate

  • Molecular FormulaC18H23N5O4
  • Average mass373.406 Da
  • Monoisotopic mass373.175018 Da
  • ChemSpider ID11169331

More details:

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

[1,6,7-Triméthyl-3-(2-méthyl-2-propén-1-yl)-2,4-dioxo-1,2,3,4-tétrahydro-8H-imidazo[2,1-f]purin-8-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
8H-Imidazo[2,1-f]purine-8-acetic acid, 1,2,3,4-tetrahydro-1,6,7-trimethyl-3-(2-methyl-2-propen-1-yl)-2,4-dioxo-, ethyl ester [ACD/Index Name]
Ethyl [1,6,7-trimethyl-3-(2-methyl-2-propen-1-yl)-2,4-dioxo-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl]acetate [ACD/IUPAC Name]
Ethyl-[1,6,7-trimethyl-3-(2-methyl-2-propen-1-yl)-2,4-dioxo-1,2,3,4-tetrahydro-8H-imidazo[2,1-f]purin-8-yl]acetat [German] [ACD/IUPAC Name]
915925-85-8 [RN]
ethyl 2-(1,6,7-trimethyl-3-(2-methylallyl)-2,4-dioxo-3,4-dihydro-1H-imidazo[2,1-f]purin-8(2H)-yl)acetate
ethyl 2-[1,6,7-trimethyl-3-(2-methylprop-2-en-1-yl)-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-8-yl]acetate
Ethyl 2-[1,6,7-trimethyl-3-(2-methylprop-2-enyl)-2,4-dioxo-1,3,5-trihydro-4-im idazolino[1,2-h]purin-8-yl]acetate

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: 1.636
Molar Refractivity: 99.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.17
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 21.49
ACD/KOC (pH 7.4): 215.08
Polar Surface Area: 89 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 48.3±7.0 dyne/cm
Molar Volume: 277.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-013  (Modified Grain method)
    Subcooled liquid VP: 7.22E-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):  7.391
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3949 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 :   9.09E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -13.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8538
   Biowin2 (Non-Linear Model)     :   0.9505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1927
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0434
 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):  9.63E-009 Pa (7.22E-011 mm Hg)
  Log Koa (Koawin est  ): 16.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  312 
       Octanol/air (Koa) model:  1.2E+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 =  62.7668 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.045 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  57.28
      Log Koc:  1.758 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.813 (BCF = 65.02)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+012  hours   (5.179E+010 days)
    Half-Life from Model Lake : 1.356E+013  hours   (5.65E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.000149        3.47         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.497           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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