ChemSpider 2D Image | Methyl (7E,9Z,12Z)-6-hydroxy-7,9,12-hexadecatrienoate | C17H28O3

Methyl (7E,9Z,12Z)-6-hydroxy-7,9,12-hexadecatrienoate

  • Molecular FormulaC17H28O3
  • Average mass280.402 Da
  • Monoisotopic mass280.203857 Da
  • ChemSpider ID9689460

  • Double-bond stereo - Double-bond stereo

More details:

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

(7E,9Z,12Z)-6-Hydroxy-7,9,12-hexadécatriénoate de méthyle [French] [ACD/IUPAC Name]
7,9,12-Hexadecatrienoic acid, 6-hydroxy-, methyl ester, (7E,9Z,12Z)- [ACD/Index Name]
Methyl (7E,9Z,12Z)-6-hydroxy-7,9,12-hexadecatrienoate [ACD/IUPAC Name]
Methyl-(7E,9Z,12Z)-6-hydroxy-7,9,12-hexadecatrienoat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 393.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 74.4±6.0 kJ/mol
Flash Point: 152.4±20.7 °C
Index of Refraction: 1.490
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 855.32
ACD/KOC (pH 5.5): 4369.37
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 855.32
ACD/KOC (pH 7.4): 4369.37
Polar Surface Area: 47 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 291.4±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 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):  2.436
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.044E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -5.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0554
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1780  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0707  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7160
   Biowin6 (MITI Non-Linear Model):   0.7306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2388
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 10.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.00375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.1035 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 222.7035 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.597 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.576 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.611 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.529 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  899.3
      Log Koc:  2.954 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.200 (BCF = 1586)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5217  hours   (217.4 days)
    Half-Life from Model Lake : 5.705E+004  hours   (2377 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0324          0.404        1000       
   Water     17.5            360          1000       
   Soil      59.3            720          1000       
   Sediment  23.2            3.24e+003    0          
     Persistence Time: 590 hr

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