ChemSpider 2D Image | 3722 | C8H16O

3722

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID4509667
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-5-Octen-1-ol [ACD/IUPAC Name]
(5Z)-5-Octen-1-ol [German] [ACD/IUPAC Name]
(5Z)-5-Octén-1-ol [French] [ACD/IUPAC Name]
(5Z)-Oct-5-en-1-ol
(Z)-oct-5-en-1-ol
264-764-9 [EINECS]
3722
5-Octen-1-ol, (5Z)- [ACD/Index Name]
5-Octen-1-ol, (Z)-
5-Octen-1-ol, cis-
More...

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

JR85B4MH49 [DBID]
FEMA No. 3722 [DBID]
UNII:JR85B4MH49 [DBID]
UNII-JR85B4MH49 [DBID]
W372218_ALDRICH [DBID]
ZINC05225126 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1067 (estimated with error: 41) NIST Spectra mainlib_132137
    • Retention Index (Normal Alkane):

      1048 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 64275736; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      1051 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 64275736; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      1073.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (6 min) ^ 2.5 0C/min -> 150 0C ^ 90 0C/min -> 250 0C; CAS no: 64275736; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Tandon, K.; Shaw, P.E.; Goodner, K.L., Aromatic profile of aqueous banana essence and banana fruit by gas chromatography-mass spectrometry (GC-MS) and gas chromatography-olfactometry (GC-O), J. Agric. Food Chem., 49, 2001, 4813-4817.) NIST Spectra nist ri
      1616 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; Start time: 3 min; CAS no: 64275736; Active phase: TC-WAX; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Miyazawa, N.; Tomita, N.; Kurobayashi, Y.; Nakanishi, A.; Ohkubo, Y.; Maeda, T.; Fujita, A., Novel character impact compounds in Yuzu (Citrus junos Sieb. ex Tanaka) Peel oil, J. Agric. Food Chem., 57(5), 2009, 1990-1996.) NIST Spectra nist ri
      1608 (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: 60 C; End T: 220 C; CAS no: 64275736; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri
      1615 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 90 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 220 C; End time: 30 min; Start time: 20 min; CAS no: 64275736; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Girard, B.; Lau, O.L., Effect of maturity and storage on quality and volatile production of 'Jonagold' apples, Food Res. Int., 28(5), 1995, 465-471.) 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: 191.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.8±6.0 kJ/mol
Flash Point: 74.1±17.8 °C
Index of Refraction: 1.449
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.19
ACD/KOC (pH 5.5): 320.07
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.19
ACD/KOC (pH 7.4): 320.07
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 151.7±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.049  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1855
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1670.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-005  atm-m3/mole
   Group Method:   1.02E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.457E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -2.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9537
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3741  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0613  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7517
   Biowin6 (MITI Non-Linear Model):   0.8862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5545
 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):  5.89 Pa (0.0442 mm Hg)
  Log Koa (Koawin est  ): 5.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-007 
       Octanol/air (Koa) model:  8.55E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-005 
       Mackay model           :  4.07E-005 
       Octanol/air (Koa) model:  6.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6371 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  73.2371 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.955 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.753 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): 2.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.27
      Log Koc:  1.451 

 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 = 1.295 (BCF = 19.71)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.44  hours   (1.06 days)
    Half-Life from Model Lake :      372.5  hours   (15.52 days)

 Removal In Wastewater Treatment:
    Total removal:               4.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                1.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.263           1.37         1000       
   Water     28.4            208          1000       
   Soil      71.2            416          1000       
   Sediment  0.19            1.87e+003    0          
     Persistence Time: 265 hr




                    

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