ChemSpider 2D Image | Albifylline | C13H20N4O3

Albifylline

  • Molecular FormulaC13H20N4O3
  • Average mass280.323 Da
  • Monoisotopic mass280.153534 Da
  • ChemSpider ID103197

More details:

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

1-(5-Hydroxy-5-methylhexyl)-3-methyl-3,9-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-(5-Hydroxy-5-methylhexyl)-3-methyl-3,9-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-(5-Hydroxy-5-méthylhexyl)-3-méthyl-3,9-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
107767-55-5 [RN]
1H-purine-2,6-dione, 3,7-dihydro-1-(5-hydroxy-5-methylhexyl)-3-methyl-
1H-Purine-2,6-dione, 3,9-dihydro-1-(5-hydroxy-5-methylhexyl)-3-methyl- [ACD/Index Name]
3,9-Dihydro-1-(5-hydroxy-5-methylhexyl)-3-methyl-1H-purine-2,6-dione
A3E4BQL3WG
Albifylline [Wiki]
1-(5-hydroxy-5-methylhexyl)-3-methyl-7H-purine-2,6-dione
More...

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

6907 [DBID]
HWA 138 [DBID]
Hwa-138 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 527.2±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 272.7±31.8 °C
Index of Refraction: 1.571
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.74
ACD/KOC (pH 5.5): 71.65
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.59
ACD/KOC (pH 7.4): 67.72
Polar Surface Area: 90 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 220.6±3.0 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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-014  (Modified Grain method)
    Subcooled liquid VP: 5.03E-012 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):  2323
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.192E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -13.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4302
   Biowin2 (Non-Linear Model)     :   0.0633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1529
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2717
 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):  6.71E-010 Pa (5.03E-012 mm Hg)
  Log Koa (Koawin est  ): 14.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E+003 
       Octanol/air (Koa) model:  171 
   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 =  31.8003 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.036 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.917E+012  hours   (1.216E+011 days)
    Half-Life from Model Lake : 3.183E+013  hours   (1.326E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0012          8.07         1000       
   Water     40.9            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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