ChemSpider 2D Image | {1-[(2E)-3-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propenoyl]-2-piperidinyl}acetic acid | C23H23N3O3

{1-[(2E)-3-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propenoyl]-2-piperidinyl}acetic acid

  • Molecular FormulaC23H23N3O3
  • Average mass389.447 Da
  • Monoisotopic mass389.173950 Da
  • ChemSpider ID7976277

  • Double-bond stereo - Double-bond stereo

More details:

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

{1-[(2E)-3-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propenoyl]-2-piperidinyl}acetic acid [ACD/IUPAC Name]
{1-[(2E)-3-(2-Phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propenoyl]-2-piperidinyl}essigsäure [German] [ACD/IUPAC Name]
2-Piperidineacetic acid, 1-[(2E)-1-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propen-1-yl]- [ACD/Index Name]
Acide {1-[(2E)-3-(2-phénylpyrazolo[1,5-a]pyridin-3-yl)-2-propenoyl]-2-pipéridinyl}acétique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 111.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 17.71
ACD/KOC (pH 5.5): 151.65
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.39
Polar Surface Area: 75 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 306.7±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-013  (Modified Grain method)
    Subcooled liquid VP: 9.96E-011 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):  1.205
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -18.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9731
   Biowin2 (Non-Linear Model)     :   0.9316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8817  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0884
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7474
 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):  1.33E-008 Pa (9.96E-011 mm Hg)
  Log Koa (Koawin est  ): 22.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  226 
       Octanol/air (Koa) model:  1.68E+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 =  98.1972 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.8572 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.307 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.273 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.298E+004
      Log Koc:  4.361 

 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: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.811E+017  hours   (1.171E+016 days)
    Half-Life from Model Lake : 3.067E+018  hours   (1.278E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       4.61e-010       2.38         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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