ChemSpider 2D Image | {2-[6-Oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1(6H)-pyridazinyl]-1-cyclohexen-1-yl}acetic acid | C25H22N4O3

{2-[6-Oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1(6H)-pyridazinyl]-1-cyclohexen-1-yl}acetic acid

  • Molecular FormulaC25H22N4O3
  • Average mass426.467 Da
  • Monoisotopic mass426.169189 Da
  • ChemSpider ID8085986

More details:






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

{2-[6-Oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1(6H)-pyridazinyl]-1-cyclohexen-1-yl}acetic acid [ACD/IUPAC Name]
{2-[6-Oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1(6H)-pyridazinyl]-1-cyclohexen-1-yl}essigsäure [German] [ACD/IUPAC Name]
{2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1(6H)-yl]cyclohex-1-en-1-yl}acetic acid
1-Cyclohexene-1-acetic acid, 2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1(6H)-pyridazinyl]- [ACD/Index Name]
Acide {2-[6-oxo-3-(2-phénylpyrazolo[1,5-a]pyridin-3-yl)-1(6H)-pyridazinyl]-1-cyclohexén-1-yl}acétique [French] [ACD/IUPAC Name]
{2-[6-Oxo-3-(2-phenyl-pyrazolo[1,5-a]pyridin-3-yl)-6H-pyridazin-1-yl]-cyclohex-1-enyl}-acetic acid
171050-45-6 [RN]
1-Cyclohexene-1-aceticacid,2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1(6H)-pyridazinyl]-
CHEMBL59673
FR-166124

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 26.84
ACD/KOC (pH 5.5): 199.93
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.15
Polar Surface Area: 87 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 58.3±7.0 dyne/cm
Molar Volume: 315.0±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-015  (Modified Grain method)
    Subcooled liquid VP: 1.52E-012 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):  0.04731
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.099E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -18.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7453
   Biowin2 (Non-Linear Model)     :   0.3532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1608
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2189
 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):  2.03E-010 Pa (1.52E-012 mm Hg)
  Log Koa (Koawin est  ): 23.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+004 
       Octanol/air (Koa) model:  9.18E+010 
   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 = 167.2123 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.900002 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.563 Min
   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    :  1.14E+005
      Log Koc:  5.057 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.717E+016  hours   (2.799E+015 days)
    Half-Life from Model Lake : 7.328E+017  hours   (3.053E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       1.14e-007       0.257        1000       
   Water     5.78            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  32.9            8.1e+003     0          
     Persistence Time: 2.68e+003 hr




                    

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