ChemSpider 2D Image | 3-[3-(3-Chloro-phenyl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid | C18H13ClN2O2

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

  • Molecular FormulaC18H13ClN2O2
  • Average mass324.761 Da
  • Monoisotopic mass324.066559 Da
  • ChemSpider ID1775789

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[3-(3-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[3-(3-Chlorphenyl)-1-phenyl-1H-pyrazol-4-yl]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[3-(3-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]-, (2E)- [ACD/Index Name]
3-[3-(3-Chloro-phenyl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid
3-[3-(3-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
381214-36-4 [RN]
Acide (2E)-3-[3-(3-chlorophényl)-1-phényl-1H-pyrazol-4-yl]acrylique [French] [ACD/IUPAC Name]
(2E)-3-[3-(3-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
(2E)-3-[3-(3-CHLOROPHENYL)-1-PHENYLPYRAZOL-4-YL]PROP-2-ENOIC ACID
MFCD02725465 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 281.7±28.7 °C
Index of Refraction: 1.630
Molar Refractivity: 91.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 31.30
ACD/KOC (pH 5.5): 153.45
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.85
Polar Surface Area: 55 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 256.2±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-010  (Modified Grain method)
    Subcooled liquid VP: 2.75E-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):  4.556
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0069 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 :   1.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.607E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -13.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6113
   Biowin2 (Non-Linear Model)     :   0.2357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0278
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2626
 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):  3.67E-006 Pa (2.75E-008 mm Hg)
  Log Koa (Koawin est  ): 17.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.818 
       Octanol/air (Koa) model:  6.7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3362 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.9962 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.711 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.567 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): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6695
      Log Koc:  3.826 

 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: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.766E+011  hours   (2.402E+010 days)
    Half-Life from Model Lake :  6.29E+012  hours   (2.621E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       5.94e-007       4.49         1000       
   Water     10.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  5.07            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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