ChemSpider 2D Image | PSB1115 | C14H14N4O5S

PSB1115

  • Molecular FormulaC14H14N4O5S
  • Average mass350.350 Da
  • Monoisotopic mass350.068481 Da
  • ChemSpider ID4470958

More details:

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

152529-79-8 [RN]
1-propyl-8-(4-sulfophenyl)xanthine
4-(2,3,6,9-Tetrahydro-2,6-dioxo-1-propyl-1H-purin-8-yl)benzenesulfonic acid
4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzenesulfonic acid [ACD/IUPAC Name]
4-(2,6-Dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzolsulfonsäure [German] [ACD/IUPAC Name]
Acide 4-(2,6-dioxo-1-propyl-2,3,6,7-tétrahydro-1H-purin-8-yl)benzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-(2,3,6,7-tetrahydro-2,6-dioxo-1-propyl-1H-purin-8-yl)- [ACD/Index Name]
PSB1115
[152529-79-8] [RN]
152529-79-8 (acid)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PSB 1115 [DBID]
NCGC00025344-01 [DBID]
Tocris-2009 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 100 mM in DMSO and to 20 mM in water Tocris Bioscience 2009
      Soluble to 100 mM in DMSO and to 20 mM in water with gentle warming Tocris Bioscience 2009
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2009
      Adenosine A2B Receptors Tocris Bioscience 2009
      Adenosine Receptors Tocris Bioscience 2009
      Highly selective, water-soluble, human A2B adenosine receptor antagonist. Ki values are 53.4, > 10000 and > 10000 nM at human A2B, A1 and A3 receptors respectively. Also selective versus rat A1 and A2 A receptors (Ki values are 2200 and 24000 nM respectively). Produces potent analgesic effects in vivo. Tocris Bioscience 2009
      Highly selective, water-soluble, human A2B adenosine receptor antagonist. Ki values are 53.4, > 10000 and > 10000 nM at human A2B, A1 and A3 receptors respectively. Also selective versus rat A1 and A2A receptors (Ki values are 2200 and 24000 nM respectively). Produces potent analgesic effects in vivo. Tocris Bioscience 2009
      Selective human A2B receptor antagonist; water-soluble Tocris Bioscience 2009

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 82.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): -3.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 230.0±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) =  -1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-021  (Modified Grain method)
    Subcooled liquid VP: 6.7E-018 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):  42.94
       log Kow used: -1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2595e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.167E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.35  (KowWin est)
  Log Kaw used:  -18.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3570
   Biowin2 (Non-Linear Model)     :   0.0477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1759
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0499
 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):  8.93E-016 Pa (6.7E-018 mm Hg)
  Log Koa (Koawin est  ): 17.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+009 
       Octanol/air (Koa) model:  5.18E+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 =  43.8905 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.924 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.116E+017  hours   (8.815E+015 days)
    Half-Life from Model Lake : 2.308E+018  hours   (9.616E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0234          5.85         1000       
   Water     46.8            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  0.0898          8.1e+003     0          
     Persistence Time: 941 hr

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