ChemSpider 2D Image | 1,3-DIPROPYL-8-PHENYLXANTHINE | C17H20N4O2

1,3-DIPROPYL-8-PHENYLXANTHINE

  • Molecular FormulaC17H20N4O2
  • Average mass312.366 Da
  • Monoisotopic mass312.158630 Da
  • ChemSpider ID114124

More details:

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

1,3-DIPROPYL-8-PHENYLXANTHINE
1H-Purine-2,6-dione, 3,7-dihydro-8-phenyl-1,3-dipropyl- [ACD/Index Name]
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
85872-53-3 [RN]
8-Phenyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
8-Phenyl-1,3-dipropyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-Phenyl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-Phényl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-phenyl-1,3-dipropyl-7H-purine-2,6-dione
(4R,6R)-6-[2-(4-tert-butylphenyl)ethyl]-4-hydroxy-2-oxanone
More...

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

NCGC00024614-01 [DBID]
Tocris-0486 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 5 mM in ethanol and to 10 mM in DMSO Tocris Bioscience 0486
      Soluble to 5 mM in ethanol with gentle warming and to 10 mM in DMSO with gentle warming Tocris Bioscience 0486, 486
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 486
      A1 selective antagonist Tocris Bioscience 0486, 486
      Adenosine A1 Receptors Tocris Bioscience 486
      Adenosine Receptors Tocris Bioscience 486
      Selective A1 adenosine antagonist. Tocris Bioscience 0486, 486

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.8±27.9 °C
Index of Refraction: 1.588
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 392.68
ACD/KOC (pH 5.5): 2501.23
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 338.49
ACD/KOC (pH 7.4): 2156.05
Polar Surface Area: 69 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 256.4±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 6.05E-011 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):  14.67
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.455E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -10.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7269
   Biowin2 (Non-Linear Model)     :   0.5920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0224
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5219
 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):  8.07E-009 Pa (6.05E-011 mm Hg)
  Log Koa (Koawin est  ): 14.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  372 
       Octanol/air (Koa) model:  32.8 
   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 =  52.4399 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.448 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    :  281.3
      Log Koc:  2.449 

 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 = 1.870 (BCF = 74.11)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.587E+009  hours   (1.078E+008 days)
    Half-Life from Model Lake : 2.822E+010  hours   (1.176E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.0524          4.9          1000       
   Water     13.5            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.672           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

Click to predict properties on the Chemicalize site


Advertisement