ChemSpider 2D Image | Rolofylline | C20H28N4O2

Rolofylline

  • Molecular FormulaC20H28N4O2
  • Average mass356.462 Da
  • Monoisotopic mass356.221222 Da
  • ChemSpider ID58188

More details:






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

1,3-Dipropyl-8-(tricyclo[3.3.1.03,7]non-3-yl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dipropyl-8-(tricyclo[3.3.1.03,7]non-3-yl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Dipropyl-8-(tricyclo[3.3.1.03,7]non-3-yl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 8-(hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,7-dihydro-1,3-dipropyl- [ACD/Index Name]
rolofyllina [Spanish] [INN]
rolofylline [French] [INN]
Rolofylline [INN]
rolofyllinum [Latin] [INN]
[136199-02-5]
1,3-Dipropyl-8-(3-noradamantyl)xanthine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HMR-4902 [DBID]
KW 3902 [DBID]
KW-3902 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1603
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1603
      no pictogram Axon Medchem 1603
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1603
      Warning Axon Medchem 1603
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4167
      Adenosine A1 Receptors Tocris Bioscience 4167
      Adenosine Receptors Tocris Bioscience 4167
      Selective A1 antagonist Tocris Bioscience 4167
      Selective adenosine A1 receptor antagonist; displays 890-fold selectivity for rat A1 receptors over A2A receptors (Ki values are 0.19 and 170 nM respectively). Displays no effect on recombinant rat A3 receptors expressed on CHO cells at concentrations up to 10 ?M. Exhibits diuretic and renal protective effects in rats. Tocris Bioscience 4167
      Selective adenosine A1 receptor antagonist; displays 890-fold selectivity for rat A1 receptors over A2A receptors (Ki values are 0.19 and 170 nM respectively). Displays no effect on recombinant rat A3 receptors expressed on CHO cells at concentrations up to 10 ?M. Exhibits diuretic and renal protective effects in rats. Tocris Bioscience 4167

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 578.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.4±27.9 °C
Index of Refraction: 1.606
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.79
ACD/KOC (pH 5.5): 1435.89
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.57
ACD/KOC (pH 7.4): 1418.29
Polar Surface Area: 69 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 282.3±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-013  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  2.12
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.898E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3939
   Biowin2 (Non-Linear Model)     :   0.0224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1993  (months      )
   Biowin4 (Primary Survey Model) :   3.1800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0537
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0350
 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):  6.89E-009 Pa (5.17E-011 mm Hg)
  Log Koa (Koawin est  ): 13.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  435 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1826 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.133 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    :  1563
      Log Koc:  3.194 

 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 = 2.390 (BCF = 245.2)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.327E+008  hours   (9.697E+006 days)
    Half-Life from Model Lake : 2.539E+009  hours   (1.058E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0787          4.26         1000       
   Water     11.8            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  3.64            1.3e+004     0          
     Persistence Time: 1.93e+003 hr




                    

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