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ChemSpider 2D Image | 2,4-dihydroxyheptadec-16-enyl acetate | C19H36O4

2,4-dihydroxyheptadec-16-enyl acetate

  • Molecular FormulaC19H36O4
  • Average mass328.487 Da
  • Monoisotopic mass328.261353 Da
  • ChemSpider ID2859785

More details:






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

16-Heptadecene-1,2,4-triol, 1-acetate [ACD/Index Name]
2,4-Dihydroxy-16-heptadecen-1-yl acetate [ACD/IUPAC Name]
2,4-Dihydroxy-16-heptadecen-1-yl-acetat [German] [ACD/IUPAC Name]
2,4-dihydroxyheptadec-16-enyl acetate
Acétate de 2,4-dihydroxy-16-heptadécén-1-yle [French] [ACD/IUPAC Name]
1-Acetoxy-2,4-dihydroxyheptadec-16-ene
2,4-dihydroxyheptadec-16-en-1-yl acetate
24607-09-8 [RN]
Avocadene 1-acetate
AVOCADENE ACETATE

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

KBio2_002120 [DBID]
KBio2_004688 [DBID]
KBio2_007256 [DBID]
KBioSS_002120 [DBID]
SDCCGMLS-0066477.P001 [DBID]
Spectrum_001640 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 453.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±6.0 kJ/mol
Flash Point: 148.6±18.1 °C
Index of Refraction: 1.474
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1174.91
ACD/KOC (pH 5.5): 5484.14
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1174.91
ACD/KOC (pH 7.4): 5484.14
Polar Surface Area: 67 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 336.5±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-009  (Modified Grain method)
    Subcooled liquid VP: 3.01E-008 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):  0.1945
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-008  atm-m3/mole
   Group Method:   3.22E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.022E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -6.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0828
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9334  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8617  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9609
   Biowin6 (MITI Non-Linear Model):   0.9519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9795
 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):  4.01E-006 Pa (3.01E-008 mm Hg)
  Log Koa (Koawin est  ): 11.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  0.0968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.886 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6978 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.954 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.1
      Log Koc:  2.156 

 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 = 2.477 (BCF = 299.6)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.51E+004  hours   (2713 days)
    Half-Life from Model Lake : 7.104E+005  hours   (2.96E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.179           3.34         1000       
   Water     12.8            360          1000       
   Soil      52.3            720          1000       
   Sediment  34.7            3.24e+003    0          
     Persistence Time: 742 hr




                    

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