ChemSpider 2D Image | (8Z)-Oxacycloheptadec-8-en-2-one | C16H28O2

(8Z)-Oxacycloheptadec-8-en-2-one

  • Molecular FormulaC16H28O2
  • Average mass252.392 Da
  • Monoisotopic mass252.208923 Da
  • ChemSpider ID4517661
  • Double-bond stereo - Double-bond stereo


More details:






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

(8Z)-Oxacycloheptadec-8-en-2-on [German] [ACD/IUPAC Name]
(8Z)-Oxacycloheptadec-8-en-2-one [ACD/IUPAC Name]
(8Z)-Oxacycloheptadéc-8-én-2-one [French] [ACD/IUPAC Name]
123-69-3 [RN]
Oxacycloheptadec-8-en-2-one, (8Z)- [ACD/Index Name]
(8Z)-1-oxacycloheptadec-8-en-2-one
(Z)-7-Hexadecen-1,16-olide
(Z)-7-Hexadecen-16-olide
(Z)-Oxacycloheptadec-8-en-2-one
[123-69-3]
More...

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

095I377U8F [DBID]
AI3-30957 [DBID]
DivK1c_006499 [DBID]
KBio1_001443 [DBID]
KBio3_001782 [DBID]
KBioGR_001815 [DBID]
SpecPlus_000403 [DBID]
Spectrum3_001041 [DBID]
Spectrum4_001178 [DBID]
UNII:095I377U8F [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2246 (estimated with error: 47) NIST Spectra mainlib_291433, replib_12246
      1927.5 (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: 123693; 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
      1936 (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: 123693; 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
    • Retention Index (Normal Alkane):

      2475 (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: 70 C; End T: 220 C; CAS no: 123693; Active phase: PEG-20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Hirose, S.; Joichi, A.; Nakamura, S.; Awano, K., Volatile components of musky scent of orchids, Flavour Fragr. J., 14, 1999, 183-184.) NIST Spectra nist ri
    • Retention Index (Linear):

      1925 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>3C/min =>240C =>10C/min =>270C (4.5min); CAS no: 123693; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Passos X.S.; Castro A.C.M.; Pires J.S.; Garcia A.C.F.; Campos F.C.; Fernandes O.F.L.; Paula J.R.; Ferreira H.D.; Santos S.C.; Ferri P.H.; Silva M.D.R., Composition and antifungal activity of the essential oils of Caryocar brasiliensis, Pharm. Biol., 41(5), 2003, 319-324.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 399.2±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 168.2±22.2 °C
Index of Refraction: 1.445
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10414.27
ACD/KOC (pH 5.5): 26146.16
ACD/LogD (pH 7.4): 5.59
ACD/BCF (pH 7.4): 10414.27
ACD/KOC (pH 7.4): 26146.16
Polar Surface Area: 26 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 282.4±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-005  (Modified Grain method)
    Subcooled liquid VP: 2.73E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5925
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-003  atm-m3/mole
   Group Method:   3.01E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -0.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8016
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7816  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5738
   Biowin6 (MITI Non-Linear Model):   0.6936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6993
 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):  0.00364 Pa (2.73E-005 mm Hg)
  Log Koa (Koawin est  ): 6.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000824 
       Octanol/air (Koa) model:  5.21E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0289 
       Mackay model           :  0.0619 
       Octanol/air (Koa) model:  4.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6093 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.744 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0454 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.106E+004
      Log Koc:  4.044 

 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 = 3.437 (BCF = 2733)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.711  hours
    Half-Life from Model Lake :      184.6  hours   (7.692 days)

 Removal In Wastewater Treatment:
    Total removal:              86.72  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.90  percent
    Total to Air:                1.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0988          0.986        1000       
   Water     12              360          1000       
   Soil      58.4            720          1000       
   Sediment  29.5            3.24e+003    0          
     Persistence Time: 593 hr




                    

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