ChemSpider 2D Image | 4-(4-Octadecylphenyl)-4-oxo-2-butenoic acid | C28H44O3

4-(4-Octadecylphenyl)-4-oxo-2-butenoic acid

  • Molecular FormulaC28H44O3
  • Average mass428.647 Da
  • Monoisotopic mass428.329041 Da
  • ChemSpider ID4510233

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-(4-Octadecylphenyl)-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-(4-Octadecylphenyl)-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-(4-Octadecylphenyl)-4-oxobut-2-enoic acid
2-Butenoic acid, 4-(4-octadecylphenyl)-4-oxo-, (2E)- [ACD/Index Name]
4-(4-Octadecylphenyl)-4-oxo-2-butenoic acid [ACD/IUPAC Name]
Acide (2E)-4-(4-octadécylphényl)-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
[221632-26-4] [RN]
134531-42-3 [RN]
221632-26-4 [RN]
3-(4-octadecylbenzoyl) acrylic acid
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      A potent inhibitor of phospholipase A2 (IC50 = 70 nM). Reduces bronchospasm in guinea pigs in vivo. Tocris Bioscience 0606, 606
      Enzymes Tocris Bioscience 606
      Esterases Tocris Bioscience 606
      Phospholipase A2 inhibitor Tocris Bioscience 0606, 606
      Phospholipases Tocris Bioscience 606

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

Density: 1.0±0.1 g/cm3
Boiling Point: 558.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 305.7±26.6 °C
Index of Refraction: 1.508
Molar Refractivity: 130.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 11.09
ACD/LogD (pH 5.5): 7.68
ACD/BCF (pH 5.5): 113811.77
ACD/KOC (pH 5.5): 32517.09
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 5268.82
ACD/KOC (pH 7.4): 1505.35
Polar Surface Area: 54 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 439.1±3.0 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) =  10.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  1.194e-005
       log Kow used: 10.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5358e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.172E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.10  (KowWin est)
  Log Kaw used:  -6.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7861
   Biowin2 (Non-Linear Model)     :   0.3852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8175  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5164
   Biowin6 (MITI Non-Linear Model):   0.3597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0011
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.76E-007 Pa (2.82E-009 mm Hg)
  Log Koa (Koawin est  ): 16.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98 
       Octanol/air (Koa) model:  2.29E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5064 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  36.4374 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.615 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.523 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.671E+005
      Log Koc:  5.669 

 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: 10.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.673E+005  hours   (1.531E+004 days)
    Half-Life from Model Lake : 4.007E+006  hours   (1.67E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.18            7.07         1000       
   Water     3.57            360          1000       
   Soil      31.3            720          1000       
   Sediment  64.9            3.24e+003    0          
     Persistence Time: 1.33e+003 hr

Click to predict properties on the Chemicalize site


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