ChemSpider 2D Image | cis-selacholeic acid | C24H46O2

cis-selacholeic acid

  • Molecular FormulaC24H46O2
  • Average mass366.621 Da
  • Monoisotopic mass366.349792 Da
  • ChemSpider ID4444565
  • Double-bond stereo - Double-bond stereo


More details:






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

(15Z)-15-Tetracosenoic acid [ACD/IUPAC Name]
(15Z)-15-Tetracosensäure [German] [ACD/IUPAC Name]
(15Z)-Tetracos-15-enoic acid
15-Tetracosenoic acid, (15Z)- [ACD/Index Name]
15Z-tetracosenoic acid
506-37-6 [RN]
Acide (15Z)-15-tétracosénoïque [French] [ACD/IUPAC Name]
cis-15-Teracosenoic acid
cis-15-Tetracosenic acid
cis-selacholeic acid
More...

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

87117_FLUKA [DBID]
C08323 [DBID]
CHEBI:7526 [DBID]
LMFA01030092 [DBID]
N1514_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2745.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 130 C; End T: 250 C; CAS no: 14490790; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Jalali-Heravi, M.; Vosough, M., Characterization and determination of fatty acids in fish oil using gas chromatography-mass spectrometry coupled with chemometric resolution techniques, J. Chromatogr. A, 1024, 2004, 165-176.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 479.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.4±6.0 kJ/mol
Flash Point: 375.8±15.2 °C
Index of Refraction: 1.468
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 10.89
ACD/LogD (pH 5.5): 8.73
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 575689.25
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 25999.31
ACD/KOC (pH 7.4): 9235.48
Polar Surface Area: 37 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 412.9±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) =  10.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  9.308e-006
       log Kow used: 10.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5972e-005 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 :   2.45E-004  atm-m3/mole
   Group Method:   1.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.286E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.68  (KowWin est)
  Log Kaw used:  -1.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7541
   Biowin2 (Non-Linear Model)     :   0.5718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0519  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8037
   Biowin6 (MITI Non-Linear Model):   0.8510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9983
 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):  4.85E-005 Pa (3.64E-007 mm Hg)
  Log Koa (Koawin est  ): 12.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0618 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.691 
       Mackay model           :  0.832 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.0041 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  91.6041 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.528 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.401 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): 0.761 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.594E+005
      Log Koc:  5.662 

 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: 10.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.000154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.233  hours
    Half-Life from Model Lake :      261.3  hours   (10.89 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       0.0453          1.25         1000       
   Water     3.72            360          1000       
   Soil      28.6            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.25e+003 hr




                    

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