ChemSpider 2D Image | PSB 36 | C21H30N4O3

PSB 36

  • Molecular FormulaC21H30N4O3
  • Average mass386.488 Da
  • Monoisotopic mass386.231781 Da
  • ChemSpider ID9864310

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

1-Butyl-3-(3-hydroxypropyl)-8-(tricyclo[3.3.1.03,7]non-3-yl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1-Butyl-3-(3-hydroxypropyl)-8-(tricyclo[3.3.1.03,7]non-3-yl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1-Butyl-3-(3-hydroxypropyl)-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, 1-butyl-8-(hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,7-dihydro-3-(3-hydroxypropyl)- [ACD/Index Name]
524944-72-7 [RN]
PSB 36
[524944-72-7]
1-Butyl-3-(3-hydroxypropyl)-8-(3-noradamantyl)xanthine
1-butyl-8-(hexahydro-2,5-methanopentalen-3a(1H)-yl)-3-(3-hydroxypropyl)-3,7-dihydro-1H-purine-2,6-dione
1-Butyl-8-(hexahydro-2,5-methanopentalen-3a(1H)-yl)-3,7-dihydro-3-(3-hydroxypropyl)-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2019
      Adenosine A1 Receptors Tocris Bioscience 2019
      Adenosine Receptors Tocris Bioscience 2019
      Potent and selective A1 adenosine receptor antagonist. Displays binding affinities of 0.12, 187, 552, 6500 and 2300 nM for rA1, hA2B, rA2A, rA3 and hA3 receptors respectively. Demonstrates greater sel ectivity than DPCPX (Cat. No. 0439). Tocris Bioscience 2019
      Potent and selective A1 adenosine receptor antagonist. Displays binding affinities of 0.12, 187, 552, 6500 and 2300 nM for rA1, hA2B, rA2A, rA3 and hA3 receptors respectively. Demonstrates greater selectivity than DPCPX (Cat. No. 0439). Tocris Bioscience 2019
      Potent and selective A1 antagonist Tocris Bioscience 2019

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.0±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 344.5±33.2 °C
Index of Refraction: 1.616
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.63
ACD/KOC (pH 5.5): 544.35
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.98
ACD/KOC (pH 7.4): 536.78
Polar Surface Area: 90 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 296.3±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-018  (Modified Grain method)
    Subcooled liquid VP: 1.69E-015 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):  9.427
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -14.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6468
   Biowin2 (Non-Linear Model)     :   0.2242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2239
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0885
 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):  2.25E-013 Pa (1.69E-015 mm Hg)
  Log Koa (Koawin est  ): 17.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+007 
       Octanol/air (Koa) model:  2.85E+004 
   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 =  65.8534 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.949 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    :  160.8
      Log Koc:  2.206 

 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 = 0.990 (BCF = 9.768)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.983E+012  hours   (2.076E+011 days)
    Half-Life from Model Lake : 5.436E+013  hours   (2.265E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.127           3.9          1000       
   Water     17.6            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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