9-Decen-1-ol C10H20O structure

Flashcard maker : Ray Collins

Molecular Formula C10H20O
Average mass 156.265 Da
Density 0.8±0.1 g/cm3
Boiling Point 236.0±0.0 °C at 760 mmHg
Flash Point 98.9±0.0 °C
Molar Refractivity 49.6±0.3 cm3
Polarizability 19.7±0.5 10-24cm3
Surface Tension 30.0±3.0 dyne/cm
Molar Volume 186.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -13 °C Alfa Aesar
      -13 °C Oxford University Chemical Safety Data (No longer updated) More details
      -13 °C Jean-Claude Bradley Open Melting Point Dataset 15698, 6288
      -13 °C Alfa Aesar A19490
    • Experimental Boiling Point:

      235 °C Alfa Aesar
      124 °C Oxford University Chemical Safety Data (No longer updated) More details
      235 °C Alfa Aesar A19490
    • Experimental Flash Point:

      104 °C Alfa Aesar
      119 °C Oxford University Chemical Safety Data (No longer updated) More details
      104 °C Alfa Aesar
      104 °F (40 °C)
      Alfa Aesar A19490
      114 °C LabNetwork LN00195655
    • Experimental Gravity:

      0.847 g/mL Alfa Aesar A19490
    • Experimental Refraction Index:

      1.448 Alfa Aesar A19490
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 > 10000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A19490
      36/38 Alfa Aesar A19490
      DANGER: POISON, causes skin and lung cancer Alfa Aesar A19490
      GHS07 Biosynth W-110310
      H315; H319; H335 Biosynth W-110310
      H315-H319 Alfa Aesar A19490
      Irritant SynQuest 2301-1-08
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P305+P351+P338 Biosynth W-110310
      P280g-P305+P351+P338 Alfa Aesar A19490
      Warning Alfa Aesar A19490
      Warning Biosynth W-110310
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A19490
  • Gas Chromatography
    • Retention Index (Kovats):

      1248 (estimated with error: 41) NIST Spectra mainlib_133285, replib_156283, replib_237851
      1243.9 (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: 13019222; 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
      1813 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 13019222; 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
    • Retention Index (Normal Alkane):

      1243 (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: 60 C; End T: 280 C; End time: 30 min; CAS no: 13019222; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Piras, A.; Porcedda, S.; Tuveri, E.; Maxia, A., Isolation of Seseli bocconi Guss. volatile oil by supercritical carbon dioxide extraction, Natural Product Research, 20(9), 2006, 820-826., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; Start time: 2 min; CAS no: 13019222; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Jerkovic, I.; Mastelic, J.; Marijanovic, Z., Bound volatile compounds and essential oil from the fruit of Maclura pomifera (Raf.) Schneid. (osage orange), Flavour Fragr. J., 22, 2007, 84-88.) NIST Spectra nist ri
      1256 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 95 C; End T: 240 C; CAS no: 13019222; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Velasco-Negueruela, A.; Perez-Alonso, M.J.; Maqueda, J.; Sanz, J., Volatile oil constituents from different parts of Cachrys trifida L., J. Essent. Oil Res., 16, 2004, 347-349.) NIST Spectra nist ri
      1251 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 13019222; 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
      1230 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 13019222; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velasco-Negueruela, A.; Perez-Alonso, M.J.; Pala-Paul, J.; Inigo, A.; Lopez, G., Leaf essential oils analysis of Juniperus navicularis Gandoger, Botanica Complutensis, 26, 2002, 85-91.) NIST Spectra nist ri
      1775 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 13019222; 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
      1828 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 13019222; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kirimer N.; Tabanea N.; Demirci B.; Baser K.H.C.; Duman H.; Aytac Z., The essential oil of a new Sideritis species: Sideritis ozturkii Aytac and Aksoy, Chem. Nat. Compd. (Engl. Transl.), 37(3), 2001, 234-237.) NIST Spectra nist ri
    • Retention Index (Linear):

      1267 (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: 13019222; 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., 2008.) NIST Spectra nist ri
      1262 (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: 60 C; End T: 280 C; Start time: 5 min; CAS no: 13019222; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Mavrommati, A.; Constantinidis, T., A chemotaxonomic investigation of volatile constituents in Stachys subsect. Swainsonianeae (Labiatae), Phytochemistry, 57, 2001, 235-244.) 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: 236.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.0±6.0 kJ/mol
Flash Point: 98.9±0.0 °C
Index of Refraction: 1.446
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.68
ACD/KOC (pH 5.5): 1314.33
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.68
ACD/KOC (pH 7.4): 1314.33
Polar Surface Area: 20 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 186.2±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) = 3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 237.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 6.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00796 (Mean VP of Antoine & Grain methods)
 BP (exp database): 236 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 175.4
 log Kow used: 3.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 80.297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.07E-005 atm-m3/mole
 Group Method: 2.45E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.331E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.65 (KowWin est)
 Log Kaw used: -2.779 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.429
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8319
 Biowin2 (Non-Linear Model) : 0.8707
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0138 (weeks )
 Biowin4 (Primary Survey Model) : 3.7517 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8223
 Biowin6 (MITI Non-Linear Model): 0.9269
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9562
 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 Pa (0.0075 mm Hg)
 Log Koa (Koawin est ): 6.429
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3E-006 
 Octanol/air (Koa) model: 6.59E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000108 
 Mackay model : 0.00024 
 Octanol/air (Koa) model: 5.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.0880 E-12 cm3/molecule-sec
 Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.202 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): 0.000174 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 96.17
 Log Koc: 1.983 

 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 = 2.111 (BCF = 129.2)
 log Kow used: 3.65 (estimated)

 Volatilization from Water:
 Henry LC: 4.07E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 19.26 hours
 Half-Life from Model Lake : 314.9 hours (13.12 days)

 Removal In Wastewater Treatment:
 Total removal: 18.56 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 16.54 percent
 Total to Air: 1.81 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.55 5 1000 
 Water 22.5 360 1000 
 Soil 75.6 720 1000 
 Sediment 1.36 3.24e+003 0 
 Persistence Time: 453 hr




 

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