ChemSpider 2D Image | 2-{8-[2-(2-Hydroxyethoxy)ethyl]-1,7-dimethyl-2,4-dioxo-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl}acetamide | C15H20N6O5

2-{8-[2-(2-Hydroxyethoxy)ethyl]-1,7-dimethyl-2,4-dioxo-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl}acetamide

  • Molecular FormulaC15H20N6O5
  • Average mass364.357 Da
  • Monoisotopic mass364.149506 Da
  • ChemSpider ID11090227

More details:

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

2-{8-[2-(2-Hydroxyethoxy)ethyl]-1,7-dimethyl-2,4-dioxo-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl}acetamid [German] [ACD/IUPAC Name]
2-{8-[2-(2-Hydroxyethoxy)ethyl]-1,7-dimethyl-2,4-dioxo-1,2,4,8-tetrahydro-3H-imidazo[2,1-f]purin-3-yl}acetamide [ACD/IUPAC Name]
2-{8-[2-(2-Hydroxyéthoxy)éthyl]-1,7-diméthyl-2,4-dioxo-1,2,4,8-tétrahydro-3H-imidazo[2,1-f]purin-3-yl}acétamide [French] [ACD/IUPAC Name]
3H-Imidazo[2,1-f]purine-3-acetamide, 1,2,4,8-tetrahydro-8-[2-(2-hydroxyethoxy)ethyl]-1,7-dimethyl-2,4-dioxo- [ACD/Index Name]
2-(8-(2-(2-hydroxyethoxy)ethyl)-1,7-dimethyl-2,4-dioxo-1H-imidazo[2,1-f]purin-3(2H,4H,8H)-yl)acetamide
2-{8-[2-(2-hydroxyethoxy)ethyl]-1,7-dimethyl-2,4-dioxo-1H,2H,3H,4H,8H-imidazo[1,2-g]purin-3-yl}acetamide
938856-01-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.716
Molar Refractivity: 89.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.04
ACD/LogD (pH 5.5): -3.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.54
Polar Surface Area: 135 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 71.1±7.0 dyne/cm
Molar Volume: 227.0±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) =  -1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-020  (Modified Grain method)
    Subcooled liquid VP: 1.03E-016 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):  1.168e+004
       log Kow used: -1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2763e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.062E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.95  (KowWin est)
  Log Kaw used:  -22.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6508
   Biowin2 (Non-Linear Model)     :   0.2325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2176
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2731
 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):  1.37E-014 Pa (1.03E-016 mm Hg)
  Log Koa (Koawin est  ): 20.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+008 
       Octanol/air (Koa) model:  2.33E+008 
   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 =  30.0350 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.273 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.862E+021  hours   (1.609E+020 days)
    Half-Life from Model Lake : 4.213E+022  hours   (1.755E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.21e-008       8.55         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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