ChemSpider 2D Image | (2E)-1-Phenyl-3-[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]-2-propen-1-one | C23H17N3O

(2E)-1-Phenyl-3-[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]-2-propen-1-one

  • Molecular FormulaC23H17N3O
  • Average mass351.401 Da
  • Monoisotopic mass351.137177 Da
  • ChemSpider ID4494500

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-Phenyl-3-[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-Phenyl-3-[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-Phényl-3-[1-phényl-3-(3-pyridinyl)-1H-pyrazol-4-yl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-phenyl-3-[1-phenyl-3-(3-pyridinyl)-1H-pyrazol-4-yl]-, (2E)- [ACD/Index Name]
(2E)-1-PHENYL-3-[1-PHENYL-3-(PYRIDIN-3-YL)-1H-PYRAZOL-4-YL]PROP-2-EN-1-ONE
(2E)-1-PHENYL-3-[1-PHENYL-3-(PYRIDIN-3-YL)PYRAZOL-4-YL]PROP-2-EN-1-ONE
(E)-1-phenyl-3-(1-phenyl-3-(pyridin-3-yl)-1H-pyrazol-4-yl)prop-2-en-1-one
(E)-1-PHENYL-3-(1-PHENYL-3-PYRIDIN-3-YLPYRAZOL-4-YL)PROP-2-EN-1-ONE

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

ZINC03892500 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.6±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 520.82
ACD/KOC (pH 5.5): 3059.96
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 522.86
ACD/KOC (pH 7.4): 3071.96
Polar Surface Area: 48 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 306.1±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):  522.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-011  (Modified Grain method)
    Subcooled liquid VP: 7.28E-009 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):  2.061
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.277 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -14.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6887
   Biowin2 (Non-Linear Model)     :   0.3836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2300  (months      )
   Biowin4 (Primary Survey Model) :   3.3096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1134
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0569
 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):  9.71E-007 Pa (7.28E-009 mm Hg)
  Log Koa (Koawin est  ): 18.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09 
       Octanol/air (Koa) model:  1.19E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.7268 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  52.3868 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.581 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.450 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.074E+005
      Log Koc:  5.488 

 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 = 1.588 (BCF = 38.74)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.892E+013  hours   (7.885E+011 days)
    Half-Life from Model Lake : 2.064E+014  hours   (8.601E+012 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       4.85e-008       4.31         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement