10-Undecenal C11H20O structure

C11H20O structure
Molecular Formula C11H20O
Average mass 168.276 Da
Density 0.8±0.1 g/cm3
Boiling Point 239.9±19.0 °C at 760 mmHg
Flash Point 92.8±0.0 °C
Molar Refractivity 52.9±0.3 cm3
Polarizability 21.0±0.5 10-24cm3
Surface Tension 28.4±3.0 dyne/cm
Molar Volume 202.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid with a fatty, rose-like odour on dilution Food and Agriculture Organization of the United Nations Undec-10-en-1-al
  • Gas Chromatography
    • Retention Index (Kovats):

      1293 (estimated with error: 45) NIST Spectra mainlib_162091, replib_69597, replib_232510
      1277.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 112458; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1675 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 112458; Active phase: Carbowax 20M; Phase thickness: 0.08 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
      1690 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 112458; Active phase: Carbowax 20M; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1280 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 112458; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1313 (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: 200 C; CAS no: 112458; Active phase: DB-5; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Sasaerila, Y.; Gries, G.; Khaskin, G.; Gries, R.; Hardi, Identification of sex pheromone components of nettle caterpillar, Setothosea asigna, J. Chem. Ecol., 23(9), 1997, 2187-2196.) NIST Spectra nist ri
      1642 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 112458; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1279 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 5 min; Start time: 3 min; CAS no: 112458; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob, T.; Dahmane, D.; Chelghoum, C., Essential oil composition of Juniperus oxycedrus growing in Algeria, Pharm. Biol., 44, 2006, 1-6.) NIST Spectra nist ri
      1297 (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: 3 K/min; Start T: 50 C; End T: 280 C; Start time: 5 min; CAS no: 112458; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Demetzos, C.; Angelopoulou, D.; Perdetzoglou, D., A comparative study of the essential oils of Cistus salviifolius in several populations of Crete (Greece), Biochem. Syst. Ecol., 30, 2002, 651-665.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 239.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 92.8±0.0 °C
Index of Refraction: 1.436
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 616.88
ACD/KOC (pH 5.5): 3458.02
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 616.88
ACD/KOC (pH 7.4): 3458.02
Polar Surface Area: 17 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 202.5±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) = 4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 233.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): 1.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0653 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 19.08
 log Kow used: 4.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 27.663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.47E-004 atm-m3/mole
 Group Method: 4.25E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.578E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.12 (KowWin est)
 Log Kaw used: -1.578 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.698
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9521
 Biowin2 (Non-Linear Model) : 0.9996
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8496 (weeks )
 Biowin4 (Primary Survey Model) : 3.8016 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0368
 Biowin6 (MITI Non-Linear Model): 0.9808
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9460
 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): 8.25 Pa (0.0619 mm Hg)
 Log Koa (Koawin est ): 5.698
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.63E-007 
 Octanol/air (Koa) model: 1.22E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.31E-005 
 Mackay model : 2.91E-005 
 Octanol/air (Koa) model: 9.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 60.6160 E-12 cm3/molecule-sec
 Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.117 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): 2.11E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 370
 Log Koc: 2.568 

 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 = 1.471 (BCF = 29.55)
 log Kow used: 4.12 (estimated)

 Volatilization from Water:
 Henry LC: 0.000425 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.111 hours
 Half-Life from Model Lake : 142.7 hours (5.946 days)

 Removal In Wastewater Treatment:
 Total removal: 44.13 percent
 Total biodegradation: 0.33 percent
 Total sludge adsorption: 33.46 percent
 Total to Air: 10.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.519 3.58 1000 
 Water 17.2 360 1000 
 Soil 79.5 720 1000 
 Sediment 2.84 3.24e+003 0 
 Persistence Time: 429 hr




 

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