ChemSpider 2D Image | Zaprinast | C13H13N5O2

Zaprinast

  • Molecular FormulaC13H13N5O2
  • Average mass271.275 Da
  • Monoisotopic mass271.106934 Da
  • ChemSpider ID5520

More details:

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

1,4-Dihydro-5-(2-propoxyphenyl)-1,2,3-triazolo[4,5-d]pyrimidin-7-one
1,4-Dihydro-5-(2-propoxyphenyl)-7H-1,2,3-triazolo(4,5-d)pyrimidin-7-one
1,4-Dihydro-5-(2-propoxyphenyl)-7H-1,2,3-triazolo[4,5-d]pyrimidin-7-one
1H-1,2,3-triazolo[4,5-d]pyrimidin-7-ol, 5-(2-propoxyphenyl)-
253-655-1 [EINECS]
37762-06-4 [RN]
5-(2-Propoxyphenyl)-1,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
5-(2-Propoxyphenyl)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7(4H)-one
5-(2-propoxyphenyl)-1H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
5-(2-Propoxyphenyl)-2,3-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-on [German] [ACD/IUPAC Name]
More...

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

5096 [DBID]
AIDS059764 [DBID]
AIDS-059764 [DBID]
DivK1c_000584 [DBID]
EU-0101240 [DBID]
KBio1_000584 [DBID]
KBio2_001745 [DBID]
KBio2_004313 [DBID]
KBio2_006881 [DBID]
KBio3_001966 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      PDE inhibitor TargetMol T2129

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 947
      GPR35 Tocris Bioscience 947
      GPR35 agonist Tocris Bioscience 0947, 947
      Metabolism TargetMol T2129
      PDE TargetMol T2129
      Phosphodiesterase inhibitor, selective for PDE6, 5, 11 and 9 (IC50 values are 0.15, 0.76, 12.0 and 29.0 ?M respectively). Putative GPR35 agonist. Tocris Bioscience 0947, 947
      Phosphodiesterase inhibitor, selective for PDE6, 5, 11 and 9 (IC50 values are 0.15, 0.76, 12.0 and 29.0 muM respectively). Putative GPR35 agonist. Tocris Bioscience 947

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

Density: 1.5±0.1 g/cm3
Boiling Point: 406.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 199.5±29.3 °C
Index of Refraction: 1.719
Molar Refractivity: 72.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 60.25
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.15
ACD/KOC (pH 7.4): 60.25
Polar Surface Area: 87 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 182.8±7.0 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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-012  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  2162
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.764E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -12.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7503
   Biowin2 (Non-Linear Model)     :   0.8029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1406
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6048
 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):  7.13E-008 Pa (5.35E-010 mm Hg)
  Log Koa (Koawin est  ): 13.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.1 
       Octanol/air (Koa) model:  5.43 
   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 = 162.2417 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 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    :  1.155E+005
      Log Koc:  5.063 

 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 = 0.129 (BCF = 1.347)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.251E+010  hours   (3.021E+009 days)
    Half-Life from Model Lake :  7.91E+011  hours   (3.296E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000457        1.58         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site


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