ChemSpider 2D Image | RN9730000 | C16H30O2

RN9730000

  • Molecular FormulaC16H30O2
  • Average mass254.408 Da
  • Monoisotopic mass254.224579 Da
  • ChemSpider ID7695

More details:



Featured data source



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

1,16-Hexadecanolactone
109-29-5 [RN]
16-Hexadecanolactone
16-Hexadecanolide
16-Hydroxyhexadecanoic acid lactone
203-662-0 [EINECS]
HEXADECANOLACTONE
Hexadecanolide
Juniper lactone
Juniperic acid lactone
More...

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

64E2HO00C7 [DBID]
NSC 33546 [DBID]
540757_ALDRICH [DBID]
AI3-37208 [DBID]
BRN 0148631 [DBID]
H0893_SIGMA [DBID]
NSC33546 [DBID]
UNII:64E2HO00C7 [DBID]
UNII-64E2HO00C7 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2264 (estimated with error: 47) NIST Spectra mainlib_12353
      1928 (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: 260 C; CAS no: 109295; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lopes, D.; Strobl, H.; Kolodziejczyk, P., 14-Methylpentadecano-15-lactone (Muscolide): a new macrocyclic lactone from the oil of Angelica archangelica L., Chemistry and Biodiversity, 1, 2004, 1880-1887.) NIST Spectra nist ri
      2334 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 109295; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lopes, D.; Strobl, H.; Kolodziejczyk, P., 14-Methylpentadecano-15-lactone (Muscolide): a new macrocyclic lactone from the oil of Angelica archangelica L., Chemistry and Biodiversity, 1, 2004, 1880-1887.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1912 (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; CAS no: 109295; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tzakou, O.; Said, A.; Farag, A.; Rashed, K., Volatile constituents of Ailanthus excelsa Roxb., Flavour Fragr. J., 21, 2006, 899-901.) NIST Spectra nist ri
      1932 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 260 C; End time: 14 min; Start time: 2 min; CAS no: 109295; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yayli, N.; Gulec, C.; Ucuncu, O.; Yasar, A.; Ulker, S.; Coskuncelebi, K.; Terzioglu, S., Composition and Antimicrobial Activities of Volatile Components of Minuartia meyeri, Turk. J. Chem., 30, 2006, 71-76.) NIST Spectra nist ri
      2367 (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: 109295; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 358.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 149.6±16.4 °C
Index of Refraction: 1.436
Molar Refractivity: 75.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.60
ACD/BCF (pH 5.5): 10678.79
ACD/KOC (pH 5.5): 26619.83
ACD/LogD (pH 7.4): 5.60
ACD/BCF (pH 7.4): 10678.79
ACD/KOC (pH 7.4): 26619.83
Polar Surface Area: 26 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 289.1±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-005  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  0.04727
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.535 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-003  atm-m3/mole
   Group Method:   1.14E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -0.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8006
   Biowin2 (Non-Linear Model)     :   0.9700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7772  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5949
   Biowin6 (MITI Non-Linear Model):   0.7640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7923
 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):  0.00396 Pa (2.97E-005 mm Hg)
  Log Koa (Koawin est  ): 7.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000758 
       Octanol/air (Koa) model:  8.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0266 
       Mackay model           :  0.0571 
       Octanol/air (Koa) model:  0.000696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5639 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0419 (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 = 4.417 (BCF = 2.61e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.447  hours
    Half-Life from Model Lake :      160.4  hours   (6.685 days)

 Removal In Wastewater Treatment:
    Total removal:              93.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.66  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.494           12.5         1000       
   Water     4.61            360          1000       
   Soil      32.1            720          1000       
   Sediment  62.8            3.24e+003    0          
     Persistence Time: 1.09e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement