ChemSpider 2D Image | 3-[3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid | C21H14N2O4

3-[3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid

  • Molecular FormulaC21H14N2O4
  • Average mass358.347 Da
  • Monoisotopic mass358.095367 Da
  • ChemSpider ID1029467

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]acrylic acid [ACD/IUPAC Name]
(2E)-3-[3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[3-(2-oxo-2H-1-benzopyran-3-yl)-1-phenyl-1H-pyrazol-4-yl]-, (2E)- [ACD/Index Name]
3-[3-(2-Oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid
Acide (2E)-3-[3-(2-oxo-2H-chromén-3-yl)-1-phényl-1H-pyrazol-4-yl]acrylique [French] [ACD/IUPAC Name]
(2E)-3-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
3-[3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
301676-60-8 [RN]
519137-46-3 [RN]
MFCD01238732 [MDL number]

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

AE-848/36784011 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 336.8±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 6.43
ACD/KOC (pH 5.5): 48.24
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 270.3±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-012  (Modified Grain method)
    Subcooled liquid VP: 2.78E-010 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):  26.14
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.840E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -16.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9519
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9341  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2717
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2380
 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):  3.71E-008 Pa (2.78E-010 mm Hg)
  Log Koa (Koawin est  ): 19.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.9 
       Octanol/air (Koa) model:  4.89E+006 
   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 =  87.7731 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  90.4331 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.462 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.419 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.249998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.048 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 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    :  3727
      Log Koc:  3.571 

 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: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.959E+014  hours   (2.483E+013 days)
    Half-Life from Model Lake : 6.501E+015  hours   (2.709E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       1.75e-007       0.772        1000       
   Water     16.5            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.389           3.24e+003    0          
     Persistence Time: 779 hr

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