10-Undecenoic acid C11H20O2 structure

Flashcard maker : Lily Taylor

C11H20O2 structure
Molecular Formula C11H20O2
Average mass 184.275 Da
Density 0.9±0.1 g/cm3
Boiling Point 300.8±0.0 °C at 760 mmHg
Flash Point 148.9±0.0 °C
Molar Refractivity 54.3±0.3 cm3
Polarizability 21.5±0.5 10-24cm3
Surface Tension 33.5±3.0 dyne/cm
Molar Volume 199.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      22-25 °C Alfa Aesar
      23-25 °C Indofine
      [10-1101]
      ,
      [10-1101]
      21-25 °C Merck Millipore 1163, 800813
      24 °C Jean-Claude Bradley Open Melting Point Dataset 393
      24.5 °C Jean-Claude Bradley Open Melting Point Dataset 26378
      22-25 °C Alfa Aesar A19122
      23 °C Biosynth W-200840
      23-25 °C (Literature) LabNetwork LN00236754
      23-25 °C Indofine
      [10-1101]
      ,
      [10-1101]
      ,
      [10-1101]
      24.5 °C FooDB FDB011844
    • Experimental Boiling Point:

      126-128 deg C / 1 mm (369.6551-372.7672 °C / 760 mmHg)
      Alfa Aesar
      275 °C Food and Agriculture Organization of the United Nations 10-Undecenoic acid
      126-128 °C / 1 mm (369.6551-372.7672 °C / 760 mmHg)
      Alfa Aesar A19122
      300.8 °C Biosynth W-200840
      137 °C (Literature) LabNetwork LN00236754
      15 °C / 165 mmHg (58.1286 °C / 760 mmHg)
      FooDB FDB011844
    • Experimental Flash Point:

      24 °C TCI U0007
      160 °C Alfa Aesar
      160 °C Alfa Aesar
      149 °C Biosynth W-200840
      160 °F (71.1111 °C)
      Alfa Aesar A19122
      300 °C LabNetwork LN00236754
    • Experimental Gravity:

      0.912 g/mL Biosynth W-200840
      0.91 g/mL Alfa Aesar A19122
      149 g/mL Biosynth W-200840
    • Experimental Refraction Index:

      1.4493 Alfa Aesar A19122
      1.446-1.453 Food and Agriculture Organization of the United Nations 10-Undecenoic acid
      25 FooDB FDB011844
    • Experimental Solubility:

      10 mM in DMSO MedChem Express http://www.medchemexpress.com/10-Undecenoic-acid-zinc-salt.html, HY-B0914
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid Food and Agriculture Organization of the United Nations 10-Undecenoic acid
    • Safety:

      26-37 Alfa Aesar A19122
      36/37/38 Alfa Aesar A19122
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A19122
      GHS07 Biosynth W-200840
      H315; H319; H335; H412 Biosynth W-200840
      H315-H319-H335 Alfa Aesar A19122
      P261; P273; P305+P351+P338 Biosynth W-200840
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A19122
      Warning Alfa Aesar A19122
      Warning Biosynth W-200840
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A19122
    • Target Organs:

      Others TargetMol T0306
    • Compound Source:

      semisynthetic Microsource
      [01505468]
    • Bio Activity:

      10-Undecenoic acid was used as a starting reagent in the syntheses of Pheromone (11Z)-hexadecenal. MedChem Express http://www.medchemexpress.com/10-Undecenoic-acid-zinc-salt.html, HY-B0914
      Others MedChem Express HY-B0914
      Others TargetMol T0306
  • Gas Chromatography
    • Retention Index (Kovats):

      1461 (estimated with error: 51) NIST Spectra mainlib_227712, replib_69614, replib_154576, replib_333569
    • Retention Index (Normal Alkane):

      2360.3 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(5min) =>5C/min =>120C =>25C/min => 230C(5min); CAS no: 112389; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mallouchos, A.; Skandamis, P.; Loukatos, P.; Komaitis, M.; Koutinas, A.; Kanellaki, M., Volatile compounds of wines produced by cells immobilized on grape skins, J. Agric. Food Chem., 51, 2003, 3060-3066.) NIST Spectra nist ri
    • Retention Index (Linear):

      1421 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 112389; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1484.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 112389; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      2358 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 112389; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Yoshimura, Y.; Yoshimura, T.; Noda, K.; Osajima, Y., Volatile flavor compounds of sweetened condensed milk, J. Food Sci., 66(6), 2001, 804-807.) NIST Spectra nist ri
      2351 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 112389; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988.) 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: 300.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.5±6.0 kJ/mol
Flash Point: 148.9±0.0 °C
Index of Refraction: 1.456
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 78.49
ACD/KOC (pH 5.5): 469.42
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 7.53
Polar Surface Area: 37 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 199.8±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) = 4.37
 Log Kow (Exper. database match) = 3.86
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 293.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 71.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00701 (Mean VP of Antoine & Grain methods)
 MP (exp database): 24.5 deg C
 BP (exp database): 275 deg C
 VP (exp database): 9.37E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 65.84
 log Kow used: 3.86 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 73.7 mg/L (30 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 35.962 mg/L
 Wat Sol (Exper. database match) = 73.70
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.23E-006 atm-m3/mole
 Group Method: 2.08E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.582E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.86 (exp database)
 Log Kaw used: -3.670 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.530
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7325
 Biowin2 (Non-Linear Model) : 0.7379
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1565 (weeks )
 Biowin4 (Primary Survey Model) : 3.9674 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7590
 Biowin6 (MITI Non-Linear Model): 0.8655
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0102
 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): 0.125 Pa (0.000937 mm Hg)
 Log Koa (Koawin est ): 7.530
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.4E-005 
 Octanol/air (Koa) model: 8.32E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000867 
 Mackay model : 0.00192 
 Octanol/air (Koa) model: 0.000665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 37.3087 E-12 cm3/molecule-sec
 Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.440 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00139 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 160.8
 Log Koc: 2.206 

 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: 3.86 (expkow database)

 Volatilization from Water:
 Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 383.5 hours (15.98 days)
 Half-Life from Model Lake : 4297 hours (179.1 days)

 Removal In Wastewater Treatment:
 Total removal: 24.18 percent
 Total biodegradation: 0.27 percent
 Total sludge adsorption: 23.82 percent
 Total to Air: 0.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.497 5.29 1000 
 Water 23.9 360 1000 
 Soil 73.4 720 1000 
 Sediment 2.25 3.24e+003 0 
 Persistence Time: 474 hr




 

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