ChemSpider 2D Image | denbufylline | C16H24N4O3

denbufylline

  • Molecular FormulaC16H24N4O3
  • Average mass320.387 Da
  • Monoisotopic mass320.184845 Da
  • ChemSpider ID2878

More details:

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

1,3-Dibutyl-7-(2-oxopropyl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dibutyl-7-(2-oxopropyl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Dibutyl-7-(2-oxopropyl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 1,3-dibutyl-3,7-dihydro-7-(2-oxopropyl)- [ACD/Index Name]
57076-71-8 [RN]
denbufylline [BAN] [INN]
denbufylline [French] [INN]
denbufyllinum [Latin] [INN]
денбуфиллин [Russian] [INN]
دانبوفيلين [Arabic] [INN]
More...

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

04B949KO6F [DBID]
5921 [DBID]
BRL 30892 [DBID]
BRL-30892 [DBID]
HSCI1_000304 [DBID]
UNII:04B949KO6F [DBID]
UNII-04B949KO6F [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 514.8±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.1±31.8 °C
    Index of Refraction: 1.594
    Molar Refractivity: 88.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.48
    ACD/KOC (pH 5.5): 353.32
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.48
    ACD/KOC (pH 7.4): 353.32
    Polar Surface Area: 76 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 259.5±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-011  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  170.2
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.502E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -11.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8187
   Biowin2 (Non-Linear Model)     :   0.8447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0653  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9014  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2321
   Biowin6 (MITI Non-Linear Model):   0.0627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3435
 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):  2.41E-007 Pa (1.81E-009 mm Hg)
  Log Koa (Koawin est  ): 13.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  4.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8484 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.04
      Log Koc:  1.115 

 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 = 0.867 (BCF = 7.368)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.939E+009  hours   (3.308E+008 days)
    Half-Life from Model Lake : 8.661E+010  hours   (3.609E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.00191         7.58         1000       
   Water     22.4            360          1000       
   Soil      77.5            720          1000       
   Sediment  0.0826          3.24e+003    0          
     Persistence Time: 713 hr

    Click to predict properties on the Chemicalize site


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