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CIS-6-NONENOL C9H18O structure

Flashcard maker : Patrick Thompson

Molecular Formula C9H18O
Average mass 142.239 Da
Density 0.8±0.1 g/cm3
Boiling Point 201.0±9.0 °C at 760 mmHg
Flash Point 74.2±15.0 °C
Molar Refractivity 45.3±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 30.1±3.0 dyne/cm
Molar Volume 168.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      85 deg C / 5 mm (253.6683 °C / 760 mmHg)
      Alfa Aesar
      85 °C / 5 mmHg (253.6683 °C / 760 mmHg)
      Food and Agriculture Organization of the United Nations (Z)-Non-6-en-1-ol
      85 °C / 5 mm (253.6683 °C / 760 mmHg)
      Alfa Aesar L08387
    • Experimental Flash Point:

      98 °C Alfa Aesar
      98 °C Alfa Aesar
      98 °F (36.6667 °C)
      Alfa Aesar L08387
      98 °C LabNetwork LN00240877
    • Experimental Gravity:

      0.85 g/mL Alfa Aesar L08387
    • Experimental Refraction Index:

      1.451 Alfa Aesar L08387
      1.448-1.45 Food and Agriculture Organization of the United Nations (Z)-Non-6-en-1-ol
  • Miscellaneous
    • Appearance:

      white to slightly yellow liquid with a powerful, melon-like odour Food and Agriculture Organization of the United Nations (Z)-Non-6-en-1-ol
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L08387
  • Gas Chromatography
    • Retention Index (Kovats):

      1167 (estimated with error: 41) NIST Spectra mainlib_136570, replib_249494, replib_236523

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

Density: 0.8±0.1 g/cm3
Boiling Point: 201.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.9±6.0 kJ/mol
Flash Point: 74.2±15.0 °C
Index of Refraction: 1.452
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.24
ACD/KOC (pH 5.5): 557.98
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.24
ACD/KOC (pH 7.4): 557.98
Polar Surface Area: 20 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 168.2±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) = 3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 225.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): -4.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.015 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 619.3
 log Kow used: 3.08 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 538.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.62E-005 atm-m3/mole
 Group Method: 1.44E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.533E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.08 (KowWin est)
 Log Kaw used: -2.830 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.910
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9470
 Biowin2 (Non-Linear Model) : 0.9811
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3431 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0410 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7594
 Biowin6 (MITI Non-Linear Model): 0.8886
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5804
 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): 1.85 Pa (0.0139 mm Hg)
 Log Koa (Koawin est ): 5.910
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.62E-006 
 Octanol/air (Koa) model: 2E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.85E-005 
 Mackay model : 0.000129 
 Octanol/air (Koa) model: 1.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 67.0501 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 74.6501 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.914 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.719 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): 9.4E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 52.14
 Log Koc: 1.717 

 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 = 1.673 (BCF = 47.07)
 log Kow used: 3.08 (estimated)

 Volatilization from Water:
 Henry LC: 3.62E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 20.51 hours
 Half-Life from Model Lake : 323.7 hours (13.49 days)

 Removal In Wastewater Treatment:
 Total removal: 8.20 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.23 percent
 Total to Air: 1.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.257 1.36 1000 
 Water 26.8 208 1000 
 Soil 72.5 416 1000 
 Sediment 0.387 1.87e+003 0 
 Persistence Time: 270 hr




 

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