ChemSpider 2D Image | (2E)-1-[(2R)-2-(2-Hydroxyethyl)-1-piperidinyl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propen-1-one | C23H25N3O2

(2E)-1-[(2R)-2-(2-Hydroxyethyl)-1-piperidinyl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propen-1-one

  • Molecular FormulaC23H25N3O2
  • Average mass375.464 Da
  • Monoisotopic mass375.194672 Da
  • ChemSpider ID4943524
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2E)-1-[(2R)-2-(2-Hydroxyethyl)-1-piperidinyl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[(2R)-2-(2-Hydroxyethyl)-1-piperidinyl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[(2R)-2-(2-Hydroxyéthyl)-1-pipéridinyl]-3-(2-phénylpyrazolo[1,5-a]pyridin-3-yl)-2-propén-1-one [French] [ACD/IUPAC Name]
121524-18-3 [RN]
2-Propen-1-one, 1-[(2R)-2-(2-hydroxyethyl)-1-piperidinyl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-, (2E)- [ACD/Index Name]
(+)-(R)-((E)-3-(2-Phenylpyrazolo(1,5-a)pyridin-3-yl)acryloyl)-2-piperidineethanol
(2E)-1-[(2R)-2-(2-HYDROXYETHYL)PIPERIDIN-1-YL]-3-{2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL}PROP-2-EN-1-ONE
(E)-1-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one
(E)-1-[(R)-2-(2-Hydroxy-ethyl)-piperidin-1-yl]-3-(2-phenyl-pyrazolo[1,5-a]pyridin-3-yl)-propenone
(R-(E))-1-(1-Oxo-3-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-2-propenyl)-2-piperidineethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FK-453 [DBID]
FK 453 [DBID]
FR-113453 [DBID]
FR-453 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 111.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.79
ACD/KOC (pH 5.5): 884.23
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.81
ACD/KOC (pH 7.4): 884.37
Polar Surface Area: 58 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 309.5±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-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):  2.3
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -17.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0658
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1594
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7754
 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  ): 21.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+004 
       Octanol/air (Koa) model:  1.55E+009 
   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 = 102.3895 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 105.0495 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.254 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.222 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    :  2.535E+004
      Log Koc:  4.404 

 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 = 1.603 (BCF = 40.11)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.233E+016  hours   (1.764E+015 days)
    Half-Life from Model Lake : 4.618E+017  hours   (1.924E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       1.86e-007       2.29         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.81            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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