ChemSpider 2D Image | 2,3-Dihydroxypropyl (9E)-9-hexadecenoate | C19H36O4

2,3-Dihydroxypropyl (9E)-9-hexadecenoate

  • Molecular FormulaC19H36O4
  • Average mass328.487 Da
  • Monoisotopic mass328.261353 Da
  • ChemSpider ID4708725

  • Double-bond stereo - Double-bond stereo

More details:

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

(9E)-9-Hexadécénoate de 2,3-dihydroxypropyle [French] [ACD/IUPAC Name]
2,3-Dihydroxypropyl (9E)-9-hexadecenoate [ACD/IUPAC Name]
2,3-Dihydroxypropyl-(9E)-9-hexadecenoat [German] [ACD/IUPAC Name]
9-Hexadecenoic acid, 2,3-dihydroxypropyl ester, (9E)- [ACD/Index Name]
1-Monopalmitoleoyl-rac-glycerol
2,3-DIHYDROXYPROPYL HEXADEC-9-ENOATE
37515-61-0 [RN]
MONOPALMITELAIDIN

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

Density: 1.0±0.1 g/cm3
Boiling Point: 458.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±6.0 kJ/mol
Flash Point: 150.6±19.4 °C
Index of Refraction: 1.479
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8405.66
ACD/KOC (pH 5.5): 22428.44
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8405.65
ACD/KOC (pH 7.4): 22428.42
Polar Surface Area: 67 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 334.6±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.1964
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-008  atm-m3/mole
   Group Method:   1.62E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.043E-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:  -6.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1912
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2317  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1307  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0548
   Biowin6 (MITI Non-Linear Model):   0.9703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9271
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 11.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  0.0822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.0858 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.6858 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.457 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.341 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.7
      Log Koc:  2.232 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.848E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.632  days   
  Kb Half-Life at pH 7:       7.711  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.473 (BCF = 296.9)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.527E+004  hours   (2303 days)
    Half-Life from Model Lake : 6.031E+005  hours   (2.513E+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       0.0771          1.23         1000       
   Water     13.2            360          1000       
   Soil      50.8            720          1000       
   Sediment  35.9            3.24e+003    0          
     Persistence Time: 713 hr

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