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ChemSpider 2D Image | CYCLOTRIDECANOLIDE | C13H24O2

CYCLOTRIDECANOLIDE

  • Molecular FormulaC13H24O2
  • Average mass212.329 Da
  • Monoisotopic mass212.177628 Da
  • ChemSpider ID14837

More details:






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

1725-04-8 [RN]
CYCLOTRIDECANOLIDE
Oxacyclotetradecan-2-on [German] [ACD/IUPAC Name]
Oxacyclotetradecan-2-one [ACD/Index Name] [ACD/IUPAC Name]
Oxacyclotétradécan-2-one [French] [ACD/IUPAC Name]
1,13-Tridecanolide
13-Tridecanolide
1-Oxacyclotetradecan-2-one
2-oxacyclotetradecan-1-one
AGN-PC-0JKCDY
More...

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

Y9JR19NHXS [DBID]
BAS 00189926 [DBID]
UNII:Y9JR19NHXS [DBID]
UNII-Y9JR19NHXS [DBID]
ZINC04023310 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1904 (estimated with error: 47) NIST Spectra mainlib_9818, replib_266054
      1627 (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: 1725048; 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
      2030 (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: 1725048; 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):

      1590 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(1min) =>5C/min =>160C =>5C/min =>250C(3min); CAS no: 1725048; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nivinskiene, O.; Butkiene, R.; Mockute, D., Chemical composition of seed (fruit) essential oils of Angelica archangelica L. growing wild in Lithuania, Chemija, 16(3-4), 2005, 51-54.) NIST Spectra nist ri
      1636 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 20 min; CAS no: 1725048; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Doneanu, C.; Anitescu, G., Supercritical carbon dioxide extraction of Angelica archangelica L. root oil, J. Supercrit. Fluids, 12, 1998, 59-67.) NIST Spectra nist ri
      2082 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (8min)=> 3C/min => 180C =>20C/min =>240C; CAS no: 1725048; Active phase: HP-Innowax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Paroul, N.; Rota, L.; Frizzo, C.; Atti dos Santos, A.C.; Moyna, P.; Gower, A.E.; Serafini, L.A., Chemical composition of the volatiles of Angelica root obtained by hydrodistillation and supercritical CO2 extraction, J. Essent. Oil Res., 14(4), 2002, 282-285.) NIST Spectra nist ri
      2062 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 40C(5min) => 4C/min => 170C =>8C/min =>240C (12min); CAS no: 1725048; Active phase: FFAP; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Reddy, M.V.B.; Angers, P.; Gosselin, A.; Arul, J., Characterization and use of essential oil from Thymus vulgaris against Botrytis cinerea and Rhizopus stolonifer in strawberry fruits, Phytochemistry, 47(8), 1998, 1515-1520.) NIST Spectra nist ri
      2055 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 35C(5min)=> 2.5C/min =>150C => 5C/min=>240C (20min); CAS no: 1725048; Active phase: NB-351; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Kerrola, K.M.; Kallio, H.P., Extraction of volatile compounds of angelica (Angelica archangelica L.) root by liquid carbon dioxide, J. Agric. Food Chem., 42, 1994, 2235-2245.) 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: 317.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 130.6±16.4 °C
Index of Refraction: 1.436
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1091.36
ACD/KOC (pH 5.5): 5202.09
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1091.36
ACD/KOC (pH 7.4): 5202.09
Polar Surface Area: 26 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 235.9±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000241  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.447
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-003  atm-m3/mole
   Group Method:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.653E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -1.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8206
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8701  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6609
   Biowin6 (MITI Non-Linear Model):   0.8429
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4322
 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):  0.0321 Pa (0.000241 mm Hg)
  Log Koa (Koawin est  ): 6.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-005 
       Octanol/air (Koa) model:  6.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00336 
       Mackay model           :  0.00741 
       Octanol/air (Koa) model:  5.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3247 E-12 cm3/molecule-sec
      Half-Life =     0.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1762
      Log Koc:  3.246 

 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 = 3.282 (BCF = 1915)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.588  hours
    Half-Life from Model Lake :      161.3  hours   (6.722 days)

 Removal In Wastewater Treatment:
    Total removal:              83.17  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    80.33  percent
    Total to Air:                2.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47            15.7         1000       
   Water     13.1            360          1000       
   Soil      64              720          1000       
   Sediment  21.4            3.24e+003    0          
     Persistence Time: 542 hr




                    

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