ChemSpider 2D Image | (2E)-4-[3-(4-Octadecanyl)phenyl]-4-oxo-2-butenoic acid | C28H44O3

(2E)-4-[3-(4-Octadecanyl)phenyl]-4-oxo-2-butenoic acid

  • Molecular FormulaC28H44O3
  • Average mass428.647 Da
  • Monoisotopic mass428.329041 Da
  • ChemSpider ID4943780

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-[3-(4-Octadecanyl)phenyl]-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-[3-(4-Octadecanyl)phenyl]-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-[3-(octadecan-4-yl)phenyl]-4-oxobut-2-enoic acid
2-Butenoic acid, 4-oxo-4-[3-(1-propylpentadecyl)phenyl]-, (2E)- [ACD/Index Name]
Acide (2E)-4-[3-(4-octadécanyl)phényl]-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
133800-88-1 [RN]
2-Butenoic acid, 4-oxo-4-(3-(1-propylpentadecyl)phenyl)-
3-Obaa
4-(3-(octadecan-4-yl)phenyl)-4-oxobut-2-enoic acid
4-Oxo-4-(3-(1-propylpentadecyl)phenyl)-2-butenoic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 550.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 301.0±26.6 °C
Index of Refraction: 1.507
Molar Refractivity: 130.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 10.90
ACD/LogD (pH 5.5): 7.62
ACD/BCF (pH 5.5): 102984.55
ACD/KOC (pH 5.5): 30279.73
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 4764.34
ACD/KOC (pH 7.4): 1400.82
Polar Surface Area: 54 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 439.9±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) =  10.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-011  (Modified Grain method)
    Subcooled liquid VP: 4.25E-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):  1.38e-005
       log Kow used: 10.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2774e-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]:  1.165E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.03  (KowWin est)
  Log Kaw used:  -6.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.900
      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)    :   0.5133
   Biowin6 (MITI Non-Linear Model):   0.3544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0662
 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):  5.67E-007 Pa (4.25E-009 mm Hg)
  Log Koa (Koawin est  ): 16.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29 
       Octanol/air (Koa) model:  1.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5048 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  34.4358 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.831 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.727 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.387E+005
      Log Koc:  5.642 

 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: 10.03 (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       0.185           7.48         1000       
   Water     3.56            360          1000       
   Soil      31.5            720          1000       
   Sediment  64.8            3.24e+003    0          
     Persistence Time: 1.34e+003 hr

Click to predict properties on the Chemicalize site


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