ChemSpider 2D Image | 7-[3-(Allyloxy)-2-hydroxypropyl]-8-(ethylamino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C14H21N5O4

7-[3-(Allyloxy)-2-hydroxypropyl]-8-(ethylamino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC14H21N5O4
  • Average mass323.348 Da
  • Monoisotopic mass323.159363 Da
  • ChemSpider ID4984963

More details:

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

1H-Purine-2,6-dione, 8-(ethylamino)-3,7-dihydro-7-[2-hydroxy-3-(2-propen-1-yloxy)propyl]-3-methyl- [ACD/Index Name]
7-[3-(Allyloxy)-2-hydroxypropyl]-8-(ethylamino)-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[3-(Allyloxy)-2-hydroxypropyl]-8-(ethylamino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[3-(Allyloxy)-2-hydroxypropyl]-8-(éthylamino)-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(3-(allyloxy)-2-hydroxypropyl)-8-(ethylamino)-3-methyl-1H-purine-2,6(3H,7H)-dione
8-(ethylamino)-7-(2-hydroxy-3-prop-2-enoxypropyl)-3-methylpurine-2,6-dione
876893-52-6 [RN]

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

BAS 12401392 [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: 1.627
Molar Refractivity: 82.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.05
ACD/KOC (pH 5.5): 58.10
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.04
ACD/KOC (pH 7.4): 58.00
Polar Surface Area: 109 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 232.4±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-017  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  326
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60187 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.876E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -18.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1712
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0785
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0078
 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):  2.16E-012 Pa (1.62E-014 mm Hg)
  Log Koa (Koawin est  ): 18.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+006 
       Octanol/air (Koa) model:  5.11E+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 =  96.9777 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 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    :  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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.342E+016  hours   (2.643E+015 days)
    Half-Life from Model Lake : 6.919E+017  hours   (2.883E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.43e-005       2.37         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr

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