ChemSpider 2D Image | (2E)-4-{[(2E,6E,10E,14E)-16-Hydroxy-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]oxy}-4-oxo-2-butenoic acid | C24H36O5

(2E)-4-{[(2E,6E,10E,14E)-16-Hydroxy-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]oxy}-4-oxo-2-butenoic acid

  • Molecular FormulaC24H36O5
  • Average mass404.540 Da
  • Monoisotopic mass404.256287 Da
  • ChemSpider ID9604490
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-4-{[(2E,6E,10E,14E)-16-Hydroxy-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]oxy}-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-{[(2E,6E,10E,14E)-16-Hydroxy-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl]oxy}-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
2-Butenedioic acid, mono[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraen-1-yl] ester, (2E)- [ACD/Index Name]
Acide (2E)-4-{[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tétraméthyl-2,6,10,14-hexadécatétraén-1-yl]oxy}-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-4-{[(2E,6E,10E,14E)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy}-4-oxobut-2-enoic acid
Boletinin F

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 564.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.4±6.0 kJ/mol
Flash Point: 183.3±23.6 °C
Index of Refraction: 1.520
Molar Refractivity: 117.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 41.20
ACD/KOC (pH 5.5): 118.08
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 4.78
Polar Surface Area: 84 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 387.6±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) =  8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-013  (Modified Grain method)
    Subcooled liquid VP: 2.87E-011 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):  0.002489
       log Kow used: 8.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-012  atm-m3/mole
   Group Method:   7.92E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.865E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.16  (KowWin est)
  Log Kaw used:  -9.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9605
   Biowin2 (Non-Linear Model)     :   0.9571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9699  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0080  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6287
   Biowin6 (MITI Non-Linear Model):   0.2924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7760
 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):  3.83E-009 Pa (2.87E-011 mm Hg)
  Log Koa (Koawin est  ): 17.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  784 
       Octanol/air (Koa) model:  2.17E+005 
   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 = 367.3693 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 368.3003 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.963 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.910 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.087494 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   172.175003 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     9.590 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     9.585 Min (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    :  2236
      Log Koc:  3.349 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.114E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.121  days   
  Kb Half-Life at pH 7:     131.215  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 8.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.487E+011  hours   (6.195E+009 days)
    Half-Life from Model Lake : 1.622E+012  hours   (6.759E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0018          0.13         1000       
   Water     3.37            360          1000       
   Soil      35.9            720          1000       
   Sediment  60.7            3.24e+003    0          
     Persistence Time: 1.47e+003 hr




                    

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