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ChemSpider 2D Image | (Z)-hexadec-11-enoic acid | C16H30O2

(Z)-hexadec-11-enoic acid

  • Molecular FormulaC16H30O2
  • Average mass254.408 Da
  • Monoisotopic mass254.224579 Da
  • ChemSpider ID4471839
  • Double-bond stereo - Double-bond stereo


More details:






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

(11Z)-11-Hexadecenoic acid [ACD/IUPAC Name]
(11Z)-11-Hexadecensäure [German] [ACD/IUPAC Name]
(11Z)-hexadec-11-enoic acid
(Z)-hexadec-11-enoic acid
11-Hexadecenoic acid, (11Z)- [ACD/Index Name]
Acide (11Z)-11-hexadécénoïque [French] [ACD/IUPAC Name]
(Z)-11-hexadecenoic acid
(Z11)-Hexadecenoic acid
11(Z)-HEXADECENOIC ACID
11-Hexadecenoic acid [ACD/Index Name] [ACD/IUPAC Name]
More...

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

CHEBI:35464 [DBID]
LMFA01030262 [DBID]
  • Miscellaneous
    • Chemical Class:

      A C<smallsub>16</smallsub>, monounsaturated fatty acid with a double bond at position 11; a key intermediate in silkworm pheromone biosynthesis. ChEBI CHEBI:35464
  • Gas Chromatography
    • Retention Index (Kovats):

      1976 (estimated with error: 51) NIST Spectra mainlib_131010, replib_140955
    • Retention Index (Normal Alkane):

      1915 (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: 4 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 2416208; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.; Sauri-Duch, E.; Marbot, R., Changes in volatile compounds of Habanero chile pepper (Capsicum chinense Jack. cv. Habanero) at two ripening stages, Food Chem., 94, 2006, 394-398.) NIST Spectra nist ri
    • Retention Index (Linear):

      1953 (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: 10 K/min; Start T: 50 C; End T: 260 C; Start time: 3 min; CAS no: 2416208; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao, Y.P.; Wang X.Y.; Wang, Z.C.; Lu Y.; Fu, C.X.; Chen, S.Y., Essential oil of Actinidia macrosperma, a catnip response kiwi endemic to China, Journal of Zhejiang University SCIENCE B, 7(9), 2006, 708-712.) 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: 368.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 265.8±14.4 °C
Index of Refraction: 1.466
Molar Refractivity: 77.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 2321.11
ACD/KOC (pH 5.5): 5301.72
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 37.23
ACD/KOC (pH 7.4): 85.05
Polar Surface Area: 37 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 280.9±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) =  6.75
    Log Kow (Exper. database match) =  6.58
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-005  (Modified Grain method)
    MP  (exp database):  0.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1334
       log Kow used: 6.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2192 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 :   2.54E-005  atm-m3/mole
   Group Method:   9.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (exp database)
  Log Kaw used:  -2.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8075
   Biowin2 (Non-Linear Model)     :   0.8679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2999  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1353  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7422
   Biowin6 (MITI Non-Linear Model):   0.8243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7904
 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):  0.00892 Pa (6.69E-005 mm Hg)
  Log Koa (Koawin est  ): 9.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000336 
       Octanol/air (Koa) model:  0.000899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.0671 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6997 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  80.2997 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.766 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.598 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): 0.0191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3431
      Log Koc:  3.535 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.58 (expkow database)

 Volatilization from Water:
    Henry LC:  9.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      97.51  hours   (4.063 days)
    Half-Life from Model Lake :       1197  hours   (49.89 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.104           1.32         1000       
   Water     7.35            208          1000       
   Soil      33.1            416          1000       
   Sediment  59.4            1.87e+003    0          
     Persistence Time: 604 hr




                    

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