ChemSpider 2D Image | 1,6,7,8-Tetramethyl-3-(2-oxo-propyl)-1H,8H-imidazo[2,1-f]purine-2,4-dione | C14H17N5O3

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

  • Molecular FormulaC14H17N5O3
  • Average mass303.316 Da
  • Monoisotopic mass303.133148 Da
  • ChemSpider ID2414713

More details:

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

1,6,7,8-Tetramethyl-3-(2-oxo-propyl)-1H,8H-imidazo[2,1-f]purine-2,4-dione
1,6,7,8-Tetramethyl-3-(2-oxopropyl)-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
1,6,7,8-Tetramethyl-3-(2-oxopropyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
1,6,7,8-Tétraméthyl-3-(2-oxopropyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 1,6,7,8-tetramethyl-3-(2-oxopropyl)- [ACD/Index Name]
4,6,7,8-tetramethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
878414-29-0 [RN]

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

BAS 12663597 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.695
    Molar Refractivity: 79.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): -1.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.58
    Polar Surface Area: 80 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 207.9±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-009 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):  584
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  689.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.808E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -13.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7198
   Biowin2 (Non-Linear Model)     :   0.3582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0641
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5121
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 14.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5602 E-12 cm3/molecule-sec
      Half-Life =     1.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (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 = 0.480 (BCF = 3.023)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.415E+011  hours   (2.256E+010 days)
    Half-Life from Model Lake : 5.907E+012  hours   (2.461E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.69e-005       30           1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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