ChemSpider 2D Image | 1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one | C23H40O4

1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one

  • Molecular FormulaC23H40O4
  • Average mass380.561 Da
  • Monoisotopic mass380.292664 Da
  • ChemSpider ID4896308
  • Double-bond stereo - Double-bond stereo


More details:






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

(12E,15E)-2-Hydroxy-4-oxo-12,15-henicosadien-1-yl acetate [ACD/IUPAC Name]
(12E,15E)-2-Hydroxy-4-oxo-12,15-henicosadien-1-yl-acetat [German] [ACD/IUPAC Name]
12,15-Heneicosadien-4-one, 1-(acetyloxy)-2-hydroxy- [ACD/Index Name]
12,15-Heneicosadien-4-one, 1-(acetyloxy)-2-hydroxy-, (12E,15E)- [ACD/Index Name]
1-Acetyloxy-2-hydroxy-12,15-heneicosadien-4-one
Acétate de (12E,15E)-2-hydroxy-4-oxo-12,15-hénicosadién-1-yle [French] [ACD/IUPAC Name]
(2-Hydroxy-4-oxohenicosa-12,15-dienyl) acetate
60640-59-7 [RN]
persin [Wiki]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 504.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 160.4±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: 7.09
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49399.30
ACD/KOC (pH 5.5): 79679.69
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49399.25
ACD/KOC (pH 7.4): 79679.60
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) =  6.18

 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):  0.06928
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.082333 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-010  atm-m3/mole
   Group Method:   9.74E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.023E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -7.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.830
      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  ): 13.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39 
       Octanol/air (Koa) model:  16.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.6216 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 181.8216 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.770 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.706 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 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 :  1.208E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.387  days   
  Kb Half-Life at pH 7:       1.818  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.556 (BCF = 360.1)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.173E+008  hours   (4.886E+006 days)
    Half-Life from Model Lake : 1.279E+009  hours   (5.33E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.0142          0.627        1000       
   Water     5.82            360          1000       
   Soil      40.9            720          1000       
   Sediment  53.2            3.24e+003    0          
     Persistence Time: 1.18e+003 hr




                    

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