ChemSpider 2D Image | Zardaverine | C12H10F2N2O3

Zardaverine

  • Molecular FormulaC12H10F2N2O3
  • Average mass268.216 Da
  • Monoisotopic mass268.065948 Da
  • ChemSpider ID5521

More details:

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

101975-10-4 [RN]
3(2H)-Pyridazinone, 6-[4-(difluoromethoxy)-3-methoxyphenyl]- [ACD/Index Name]
3-pyridazinol, 6-[4-(difluoromethoxy)-3-methoxyphenyl]-
6-(4-Difluoromethoxy-3-methoxyphenyl)-3(2H)-pyridazinone
6-[4-(Difluormethoxy)-3-methoxyphenyl]-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-[4-(difluoromethoxy)-3-methoxyphenyl]-2,3-dihydropyridazin-3-one
6-[4-(Difluoromethoxy)-3-methoxyphenyl]-3(2H)-pyridazinone [ACD/IUPAC Name]
6-[4-(Difluorométhoxy)-3-méthoxyphényl]-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
6-[4-(Difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one
MFCD00867059 [MDL number]
More...

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

6298 [DBID]
CHEBI:46548 [DBID]
Bio2_000066 [DBID]
Bio2_000546 [DBID]
EU-0101260 [DBID]
KBio2_000066 [DBID]
KBio2_002634 [DBID]
KBio2_005202 [DBID]
KBio3_000131 [DBID]
KBio3_000132 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A pyridazinone derivative in which pyridazin-3(2<element>H</element>)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PD E3 and 4. ChEBI CHEBI:46548
      A pyridazinone derivative in which pyridazin-3(2H)-one is substituted at C-6 with a 4-(difluoromethoxy)-3-methoxyphenyl group. It is a phosphodiesterase inhibitor, selective for PDE3 and 4. ChEBI CHEBI:46548

    • Bio Activity:

      Enzymes Tocris Bioscience 1046
      Immunology/Inflammation MedChem Express HY-15485
      Immunology/Inflammation; Metabolic Enzyme/Protease; MedChem Express HY-15485
      PDE3/4 inhibitor Tocris Bioscience 1046
      PDE4 MedChem Express HY-15485
      Phosphodiesterase inhibitor, selective for PDE3 and 4 (IC50 values are 0.5 and 0.8 ?M respectively). Also available as part of the Phosphodiesterase Inhibitor Tocriset?. Tocris Bioscience 1046
      Phosphodiesterase inhibitor, selective for PDE3 and 4 (IC50 values are 0.5 and 0.8 ?M respectively). Also available as part of the Phosphodiesterase Inhibitor Tocriset™. Tocris Bioscience 1046
      Phosphodiesterase inhibitor, selective for PDE3 and 4 (IC50 values are 0.5 and 0.8 muM respectively). Also available as part of the Phosphodiesterase Inhibitor Tocriset?. Tocris Bioscience 1046
      Phosphodiesterases Tocris Bioscience 1046
      Zardaverine is a newly developed dual-selective PDE3/4 inhibitor with IC50 values of 0.5 uM and 0.8 uM respectively. MedChem Express http://www.medchemexpress.com/uk-5099.html, HY-15485

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.555
Molar Refractivity: 62.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 74.20
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 74.18
Polar Surface Area: 60 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 193.4±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-008  (Modified Grain method)
    Subcooled liquid VP: 7.6E-007 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):  642.1
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.739E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -9.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8837
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4902  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6150  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3262
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5134
 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):  0.000101 Pa (7.6E-007 mm Hg)
  Log Koa (Koawin est  ): 11.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  0.0336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.517 
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  0.729 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1949 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.413 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.61 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2306
      Log Koc:  3.363 

 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 = 0.620 (BCF = 4.171)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+008  hours   (4.352E+006 days)
    Half-Life from Model Lake : 1.139E+009  hours   (4.748E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000241        4.68         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr

Click to predict properties on the Chemicalize site


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