ChemSpider 2D Image | 3-[3-(4-Methoxy-phenyl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid | C19H16N2O3

3-[3-(4-Methoxy-phenyl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid

  • Molecular FormulaC19H16N2O3
  • Average mass320.342 Da
  • Monoisotopic mass320.116089 Da
  • ChemSpider ID774732

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-propenoic acid
(2E)-3-[3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-, (2E)- [ACD/Index Name]
3-[3-(4-Methoxy-phenyl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid
Acide (2E)-3-[3-(4-méthoxyphényl)-1-phényl-1H-pyrazol-4-yl]acrylique [French] [ACD/IUPAC Name]
MFCD01957810 [MDL number]
(2E)-3-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
(2E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
(E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0003486.P001 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 545.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 283.4±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 92.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 12.42
    ACD/KOC (pH 5.5): 82.94
    ACD/LogD (pH 7.4): 0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.48
    Polar Surface Area: 64 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 268.6±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.06E-008 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):  14.66
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.636E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -14.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9277
   Biowin2 (Non-Linear Model)     :   0.9589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8197  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8531  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2305
   Biowin6 (MITI Non-Linear Model):   0.0480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2381
 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):  2.75E-006 Pa (2.06E-008 mm Hg)
  Log Koa (Koawin est  ): 17.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  2.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0186 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  66.6786 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.005 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.925 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2943
      Log Koc:  3.469 

 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: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.178E+012  hours   (2.991E+011 days)
    Half-Life from Model Lake :  7.83E+013  hours   (3.263E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       1.56e-007       3.48         1000       
   Water     15.9            360          1000       
   Soil      82.9            720          1000       
   Sediment  1.19            3.24e+003    0          
     Persistence Time: 790 hr

    Click to predict properties on the Chemicalize site


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