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ChemSpider 2D Image | Methyl (17Z)-17-hexacosenoate | C27H52O2

Methyl (17Z)-17-hexacosenoate

  • Molecular FormulaC27H52O2
  • Average mass408.701 Da
  • Monoisotopic mass408.396729 Da
  • ChemSpider ID9916918
  • Double-bond stereo - Double-bond stereo


More details:






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

(17Z)-17-Hexacosénoate de méthyle [French] [ACD/IUPAC Name]
17-Hexacosenoic acid, methyl ester, (17Z)- [ACD/Index Name]
Methyl (17Z)-17-hexacosenoate [ACD/IUPAC Name]
Methyl-(17Z)-17-hexacosenoat [German] [ACD/IUPAC Name]
Methyl 17-hexacosenoate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 476.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 76.5±18.5 °C
Index of Refraction: 1.460
Molar Refractivity: 129.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 12.41
ACD/LogD (pH 5.5): 10.72
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.72
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 471.3±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) =  11.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-008  (Modified Grain method)
    Subcooled liquid VP: 6.39E-007 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):  1.704e-007
       log Kow used: 11.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0871e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-001  atm-m3/mole
   Group Method:   1.23E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.94  (KowWin est)
  Log Kaw used:  0.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8356
   Biowin2 (Non-Linear Model)     :   0.9580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7561  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9403
   Biowin6 (MITI Non-Linear Model):   0.9381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9558
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.52E-005 Pa (6.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.0379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.56 
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  0.752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0223 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  93.6223 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.492 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.371 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): 0.649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.362E+006
      Log Koc:  6.922 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.073  hours
    Half-Life from Model Lake :      192.1  hours   (8.005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0181          1.24         1000       
   Water     1.89            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.13e+003 hr




                    

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