ChemSpider 2D Image | 2-Nonen-1-ol | C9H18O

2-Nonen-1-ol

  • Molecular FormulaC9H18O
  • Average mass142.239 Da
  • Monoisotopic mass142.135757 Da
  • ChemSpider ID55757

More details:






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

22104-79-6 [RN]
244-783-9 [EINECS]
2-Nonen-1-ol [ACD/Index Name] [ACD/IUPAC Name]
2-Nonen-1-ol [German] [ACD/IUPAC Name]
2-Nonén-1-ol [French] [ACD/IUPAC Name]
Non-2-en-1-ol
2-nonenol
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1051 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 240 C; Start time: 10 min; CAS no: 22104796; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Frattoni, M.; Liberti, A., Use of carbon adsorption traps combined with high resolution gas chromatography - mass spectrometry for the analysis of polar and non-polar C4-C14 hydrocarbons involved in photochemical smog formation, J. Hi. Res. Chromatogr., 15, 1992, 75-84.) NIST Spectra nist ri
      1105 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>4C/min =>150C =>8C/min =>250C (15min); CAS no: 22104796; Active phase: BP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Helsper, J.P.F.G.; Bucking, M.; Muresan, S.; Blaas, J.; Wietsma, W.A., Identification of the volatile component(s) causing the characteristic foxy odor in various cultivars of Fritillaria imperialis L. (Liliaceae), J. Agric. Food Chem., 54, 2006, 5087-5091.) NIST Spectra nist ri
    • Retention Index (Linear):

      1692 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 22104796; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brunton, N.P.; Cronin, D.A.; Monahan, F.J., Volatile components associated with freshly cooked and oxidized off-flavours in turkey breast meat, Flavour Fragr. J., 17, 2002, 327-334.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 213.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.3±6.0 kJ/mol
Flash Point: 87.3±5.5 °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: 3.35
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.26
ACD/KOC (pH 5.5): 722.81
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.26
ACD/KOC (pH 7.4): 722.81
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:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-005  atm-m3/mole
   Group Method:   3.30E-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 =  66.5131 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.1131 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.930 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.732 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           1.37         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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