ChemSpider 2D Image | 8-Cyclopentyltheophylline | C12H16N4O2

8-Cyclopentyltheophylline

  • Molecular FormulaC12H16N4O2
  • Average mass248.281 Da
  • Monoisotopic mass248.127319 Da
  • ChemSpider ID1843

More details:

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

8-Cyclopentyltheophylline
1,3-dimethyl-8-cyclopentylxanthine
1H-Purine-2,6-dione, 8-cyclopentyl-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
35873-49-5 [RN]
8-Cyclopentyl theophylline
8-Cyclopentyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
8-Cyclopentyl-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-Cyclopentyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-Cyclopentyl-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-CYCLOPENTYL-1,3-DIMETHYLXANTHINE [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

XH5093600 [DBID]
BRN 1133199 [DBID]
C102_SIGMA [DBID]
DivK1c_000824 [DBID]
EU-0100391 [DBID]
KBio1_000824 [DBID]
KBio2_000831 [DBID]
KBio2_003399 [DBID]
KBio2_005967 [DBID]
KBio3_001515 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 6137
      Adenosine A1 Receptors Tocris Bioscience 6137
      Adenosine Receptors Tocris Bioscience 6137
      High affinity adenosine A1 receptor antagonist Tocris Bioscience 6137
      High affinity adenosine A1 receptor antagonist (pKi = 7.5-8). Tocris Bioscience 6137

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 264.1±27.9 °C
Index of Refraction: 1.607
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.06
ACD/KOC (pH 5.5): 126.31
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.89
ACD/KOC (pH 7.4): 122.75
Polar Surface Area: 69 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 186.4±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-011  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  538.3
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.836E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -9.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6840
   Biowin2 (Non-Linear Model)     :   0.5150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0435
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1155
 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):  1.09E-006 Pa (8.16E-009 mm Hg)
  Log Koa (Koawin est  ): 11.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  0.201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6110 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.01
      Log Koc:  1.079 

 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 = 0.790 (BCF = 6.164)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.632E+008  hours   (1.513E+007 days)
    Half-Life from Model Lake : 3.962E+009  hours   (1.651E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.00394         5.89         1000       
   Water     24.4            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

Click to predict properties on the Chemicalize site


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