ChemSpider 2D Image | (5E,12Z)-2-Hydroxy-4-oxo-5,12-henicosadien-1-yl acetate | C23H40O4

(5E,12Z)-2-Hydroxy-4-oxo-5,12-henicosadien-1-yl acetate

  • Molecular FormulaC23H40O4
  • Average mass380.561 Da
  • Monoisotopic mass380.292664 Da
  • ChemSpider ID8301959
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E,12Z)-2-Hydroxy-4-oxo-5,12-henicosadien-1-yl acetate [ACD/IUPAC Name]
(5E,12Z)-2-Hydroxy-4-oxo-5,12-henicosadien-1-yl-acetat [German] [ACD/IUPAC Name]
5,12-Heneicosadien-4-one, 1-(acetyloxy)-2-hydroxy-, (5E,12Z)- [ACD/Index Name]
Acétate de (5E,12Z)-2-hydroxy-4-oxo-5,12-hénicosadién-1-yle [French] [ACD/IUPAC Name]
(5E,12Z)-2-hydroxy-4-oxohenicosa-5,12-dien-1-yl acetate
2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 510.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.0±6.0 kJ/mol
Flash Point: 162.9±23.6 °C
Index of Refraction: 1.481
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 103948.45
ACD/KOC (pH 5.5): 135711.61
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 103948.34
ACD/KOC (pH 7.4): 135711.45
Polar Surface Area: 64 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 393.9±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  0.03928
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-010  atm-m3/mole
   Group Method:   7.56E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -7.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0145
   Biowin2 (Non-Linear Model)     :   0.9851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9342  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9039  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8693
   Biowin6 (MITI Non-Linear Model):   0.8686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1759
 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):  4.69E-007 Pa (3.52E-009 mm Hg)
  Log Koa (Koawin est  ): 14.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39 
       Octanol/air (Koa) model:  60.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.6805 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 173.1205 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.809 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.741 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.027 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  3094
      Log Koc:  3.491 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.782  days   
  Kb Half-Life at pH 7:       3.334  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.779 (BCF = 600.6)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.511E+008  hours   (6.295E+006 days)
    Half-Life from Model Lake : 1.648E+009  hours   (6.867E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.0132          0.9          1000       
   Water     4.61            360          1000       
   Soil      39.8            720          1000       
   Sediment  55.6            3.24e+003    0          
     Persistence Time: 1.33e+003 hr




                    

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