ChemSpider 2D Image | Dipropylcyclopentylxanthine | C16H24N4O2

Dipropylcyclopentylxanthine

  • Molecular FormulaC16H24N4O2
  • Average mass304.387 Da
  • Monoisotopic mass304.189911 Da
  • ChemSpider ID1289

More details:






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

1,3-dipropyl-8-cyclopentylxanthine
102146-07-6 [RN]
1H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dipropyl- [ACD/Index Name]
8-cyclopentyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione
8-cyclopentyl-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
8-Cyclopentyl-1,3-dipropyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-Cyclopentyl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-Cyclopentyl-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-CYCLOPENTYL-1,3-DIPROPYLXANTHINE
Dipropylcyclopentylxanthine [Wiki]
More...

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

9PTP4FOI9E [DBID]
PD 116,948 [DBID]
UNII:9PTP4FOI9E [DBID]
1,3-DPCPX|8-cyclopentyl-1,3-dipropylxanthine|GNF-Pf-2224 [DBID]
C051360 [DBID]
C101_SIGMA [DBID]
C13709 [DBID]
CCRIS 4693 [DBID]
DivK1c_000177 [DBID]
EU-0100381 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble to 5 mM in DMSO and to 10 mM in ethanol Tocris Bioscience 0439, 439
      Soluble to 5 mM in DMSO with gentle warming and to 10 mM in ethanol with gentle warming Tocris Bioscience 0439, 439
  • Miscellaneous
    • Chemical Class:

      An oxopurine that is 7<element>H</element>-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group. ChEBI CHEBI:73282
      An oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group. ChEBI CHEBI:73282
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 439
      A1 selective antagonist Tocris Bioscience 0439, 439
      Adenosine A1 Receptors Tocris Bioscience 439
      Adenosine Receptors Tocris Bioscience 439
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB2094]
      DPCPX is a potent and selective A<sub>1</sub> adenosine receptor inverse agonist (K<sub>i</sub> values are 0.45 and 300 nM at A<sub>1</sub> and A<sub>2</sub> receptors respectively). Active <em>in vivo</em>. <p>DPCPX facilitates long term potentiation (LTP) and blocks induction of long term depression (LTD).</p> Hello Bio [HB2094]
      Potent and selective A1 adenosine receptor antagonist, both in vitro and in vivo. Ki values are 3.9, 130, 50 and 4000 nM for human A1, A2A, A2B and A3 receptors respectively. Tocris Bioscience 0439, 439
      Potent, selective A<sub>1</sub> receptor inverse agonist Hello Bio [HB2094]
      Receptors & Transporters/G protein coupled receptors/Adenosine/A<sub>1</sub> Hello Bio [HB2094]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 535.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.4±27.9 °C
Index of Refraction: 1.565
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.57
ACD/KOC (pH 5.5): 1229.52
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.54
ACD/KOC (pH 7.4): 1203.96
Polar Surface Area: 69 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 254.6±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-012  (Modified Grain method)
    Subcooled liquid VP: 5.25E-010 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):  5.413
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -9.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6573
   Biowin2 (Non-Linear Model)     :   0.3237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0742
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2195
 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):  7E-008 Pa (5.25E-010 mm Hg)
  Log Koa (Koawin est  ): 13.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.9 
       Octanol/air (Koa) model:  6.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.5483 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.353 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    :  152.5
      Log Koc:  2.183 

 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 = 2.302 (BCF = 200.7)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.298E+008  hours   (5.408E+006 days)
    Half-Life from Model Lake : 1.416E+009  hours   (5.9E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0761          4.71         1000       
   Water     13.5            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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