ChemSpider 2D Image | (5Z)-14-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}-5-tetradecene-8,10,12-triynoic acid | C23H20O5

(5Z)-14-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}-5-tetradecene-8,10,12-triynoic acid

  • Molecular FormulaC23H20O5
  • Average mass376.402 Da
  • Monoisotopic mass376.131073 Da
  • ChemSpider ID8152407

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-14-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}-5-tetradecen-8,10,12-triinsäure [German] [ACD/IUPAC Name]
(5Z)-14-{[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]oxy}-5-tetradecene-8,10,12-triynoic acid [ACD/IUPAC Name]
5-Tetradecene-8,10,12-triynoic acid, 14-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (5Z)- [ACD/Index Name]
Acide (5Z)-14-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]oxy}-5-tétradécène-8,10,12-triynoïque [French] [ACD/IUPAC Name]
(5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoic acid
Cinnatriacetin A
Cinnatriacetin B
FH 2

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 601.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 208.5±27.8 °C
Index of Refraction: 1.623
Molar Refractivity: 106.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 585.05
ACD/KOC (pH 5.5): 1928.69
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 9.26
ACD/KOC (pH 7.4): 30.52
Polar Surface Area: 84 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 301.6±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-013  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.5169
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.767E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -13.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9310
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9285  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9589  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4861
   Biowin6 (MITI Non-Linear Model):   0.1780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7296
 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):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 19.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  3.01E+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 = 229.8147 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 240.0747 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.559 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.535 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.059000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    22.109001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.956 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.244 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.047E+004
      Log Koc:  4.782 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.347E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.454  days   
  Kb Half-Life at pH 7:     184.536  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.062E+012  hours   (4.423E+010 days)
    Half-Life from Model Lake : 1.158E+013  hours   (4.825E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.000101        0.711        1000       
   Water     7.66            360          1000       
   Soil      55.6            720          1000       
   Sediment  36.8            3.24e+003    0          
     Persistence Time: 1.18e+003 hr

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