ChemSpider 2D Image | Ximenic acid | C26H50O2

Ximenic acid

  • Molecular FormulaC26H50O2
  • Average mass394.674 Da
  • Monoisotopic mass394.381073 Da
  • ChemSpider ID4445902
  • Double-bond stereo - Double-bond stereo


More details:






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

(17Z)-17-Hexacosenoic acid [ACD/IUPAC Name]
(17Z)-17-Hexacosensäure [German] [ACD/IUPAC Name]
17-Hexacosenoic acid, (17Z)- [ACD/Index Name]
66274-43-9 [RN]
Acide (17Z)-17-hexacosénoïque [French] [ACD/IUPAC Name]
Ximenic acid
(17Z)-hexacos-17-enoic acid
(17Z)-hexacosenoic acid
(Z)-hexacos-17-enoic acid
17cis-Hexacosenoate
More...

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

42346MM00R [DBID]
LMFA01030095 [DBID]
UNII:42346MM00R [DBID]
UNII-42346MM00R [DBID]
  • Miscellaneous
    • Chemical Class:

      A very long-chain monounsaturated fatty acid that is hexacosanoic acid having a double bond at position 17 (the <stereo>Z</stereo>-isomer). ChEBI CHEBI:77525

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

Density: 0.9±0.1 g/cm3
Boiling Point: 504.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 84.7±6.0 kJ/mol
Flash Point: 400.8±16.6 °C
Index of Refraction: 1.469
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 11.95
ACD/LogD (pH 5.5): 9.45
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1427561.75
ACD/LogD (pH 7.4): 7.66
ACD/BCF (pH 7.4): 92463.34
ACD/KOC (pH 7.4): 22901.64
Polar Surface Area: 37 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 446.0±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) =  11.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
    Subcooled liquid VP: 9.58E-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):  9.075e-007
       log Kow used: 11.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.45e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-004  atm-m3/mole
   Group Method:   3.08E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.66  (KowWin est)
  Log Kaw used:  -1.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7408
   Biowin2 (Non-Linear Model)     :   0.4728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9899  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9329  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8190
   Biowin6 (MITI Non-Linear Model):   0.8571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0503
 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):  1.28E-005 Pa (9.58E-008 mm Hg)
  Log Koa (Koawin est  ): 13.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  6.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8302 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  94.4302 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.478 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.359 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): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.563E+006
      Log Koc:  6.194 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.804  hours
    Half-Life from Model Lake :      229.9  hours   (9.579 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       0.0442          1.23         1000       
   Water     3.71            360          1000       
   Soil      28.7            720          1000       
   Sediment  67.6            3.24e+003    0          
     Persistence Time: 1.26e+003 hr




                    

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