ChemSpider 2D Image | 3-(3-Hydroxypropyl)-8-(3-methoxypropyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione | C16H23N5O4

3-(3-Hydroxypropyl)-8-(3-methoxypropyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

  • Molecular FormulaC16H23N5O4
  • Average mass349.385 Da
  • Monoisotopic mass349.175018 Da
  • ChemSpider ID4992627

More details:

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

1H-Imidazo[2,1-f]purine-2,4(3H,8H)-dione, 3-(3-hydroxypropyl)-8-(3-methoxypropyl)-1,7-dimethyl- [ACD/Index Name]
3-(3-Hydroxypropyl)-8-(3-methoxypropyl)-1,7-dimethyl-1H-imidazo[2,1-f]purin-2,4(3H,8H)-dion [German] [ACD/IUPAC Name]
3-(3-Hydroxypropyl)-8-(3-methoxypropyl)-1,7-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [ACD/IUPAC Name]
3-(3-Hydroxypropyl)-8-(3-méthoxypropyl)-1,7-diméthyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione [French] [ACD/IUPAC Name]
2-(3-Hydroxypropyl)-6-(3-methoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
3-(3-hydroxypropyl)-8-(3-methoxypropyl)-1,7-dimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
878716-51-9 [RN]

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

ASN 12524215 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.653
Molar Refractivity: 90.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.05
Polar Surface Area: 92 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 248.2±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-016  (Modified Grain method)
    Subcooled liquid VP: 6.83E-014 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):  843.1
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1829.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.862E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -17.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4477
   Biowin2 (Non-Linear Model)     :   0.0248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1853
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2412
 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):  9.11E-012 Pa (6.83E-014 mm Hg)
  Log Koa (Koawin est  ): 18.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E+005 
       Octanol/air (Koa) model:  3.83E+005 
   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 =  27.0087 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.752 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 = -0.560 (BCF = 0.2753)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.505E+015  hours   (2.71E+014 days)
    Half-Life from Model Lake : 7.096E+016  hours   (2.957E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.14e-005       9.5          1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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