ChemSpider 2D Image | Ascaridole | C10H16O2

Ascaridole

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID10105

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1-Isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-en [German] [ACD/IUPAC Name]
1-Isopropyl-4-methyl-2,3-dioxabicyclo[2.2.2]oct-5-ene [ACD/IUPAC Name]
1-Isopropyl-4-méthyl-2,3-dioxabicyclo[2.2.2]oct-5-ène [French] [ACD/IUPAC Name]
1-methyl-4-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene
2,3-Dioxabicyclo[2.2.2]oct-5-ene, 1-isopropyl-4-methyl-
2,3-Dioxabicyclo[2.2.2]oct-5-ene, 1-methyl-4- (1-methylethyl)-
2,3-Dioxabicyclo[2.2.2]oct-5-ene, 1-methyl-4-(1-methylethyl)- [ACD/Index Name]
208-147-4 [EINECS]
512-85-6 [RN]
Ascaridole [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-11049 [DBID]
C09836 [DBID]
NSC 406266 [DBID]
NSC406266 [DBID]
NSC406924 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1103 (estimated with error: 68) NIST Spectra mainlib_292866, replib_6466
      1238 (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; CAS no: 512856; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lucero, M.E.; Estell, R.E.; Frederickson, E.L., The essential oil composition of Psorothamnus scoparius (A. Gray) Rydb., J. Essent. Oil Res., 15(2), 2003, 108-111.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1290 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 512856; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132.) NIST Spectra nist ri
      1273 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 512856; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Boti, J.B.; Muselli, A.; Tomi, F.; Koukoua, G.; N'Guessan, T.Y.; Costa, J.; Casanova, J., Combined analysis of Cymbopogon giganteus Chiov. leaf oil from Ivory Coast by GC/RI, GC/MS and 13C-NMR, C.R. Chim., 9, 2006, 164-168.) NIST Spectra nist ri
      1221 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 45 min; CAS no: 512856; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cavalli, J.-F.; Tomi, F.; Bernardini, A.-F.; Casanova, J., Combined Analysis of the Essential Oil of Chenopodium ambrosioides by GC, GC-MS and 13C-NMR Spectroscopy: Quantitative Determination of Ascaridole, a Heat-sensitive Compound, Phytochem. Anal., 15, 2004, 275-279.) NIST Spectra nist ri
      1280 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 512856; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1213 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 3C/min =>150C(10min) =>10C/min =>250C; CAS no: 512856; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baris, O.; Gulluce, M.; Sahin, F.; Ozer, H.; Kilic, H.; Ozkan, H.; Sokmen, M.; Ozbek, T., Biological Activities of the Essential Oil and Methanol Extract of Achillea biebersteinii Afan. (Asteraceae), Turk. J. Biol., 30, 2006, 65-73., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 280 C; Start time: 2.5 min; CAS no: 512856; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kanjilal, P.B.; Kotoky, R.; Singh, R.S., Chemical composition of the leaf oil of Altingia excelsa Nornha, Flavour Fragr. J., 18, 2003, 449-450.) NIST Spectra nist ri
      1278 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; CAS no: 512856; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G 60-80mesh DMCS; Data type: Normal alkane RI; Authors: Swigar, A.A.; Silverstein, R.M., Monoterpenes, Aldrich Chemical Company, Milwaukee, WI, USA, 1981, 130.) NIST Spectra nist ri
      1234 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 512856; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri
      1240 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 3 0C/min -> 250 0C (1 min) ^ 10 0C/min -> 300 0C (5 min); CAS no: 512856; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri
      1242 (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 =>1C/min =>65C =>3C/min =>120C =>5C/min =>180C(5min) =>5C/min =>250C (20min); CAS no: 512856; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Barra A.; Coroneo V.; Dessi S.; Cabras P.; Angioni A., Characterization of the volatile constituents in the essential oil of Pistacia lentiscus L. from different origins and its antifungal and antioxidant activity, J. Agric. Food Chem., 55, 2007, 7093-7098.) NIST Spectra nist ri
      1252 (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: 3 K/min; Start T: 60 C; End T: 243 C; CAS no: 512856; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sabulal, B.; Dan, M.; Pradeep, N.S.; Valsamma, R.K.; George, V., Composition and antimicrobial activity of essential oil from the fruits of Amomum cannicarpum, Acta Pharm. Sin., 56, 2006, 473-480.) NIST Spectra nist ri
      1248 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; Start time: 2 min; CAS no: 512856; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Masotti, V.; Juteau, F.; Bessiere, J.M.; Viano, J., Seasonal and phenological variations of the essential oil from the narrow endemic species Artemisia molinieri and its biological activities, J. Agric. Food Chem., 51, 2003, 7115-7121.) NIST Spectra nist ri
      1860 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 512856; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Boti, J.B.; Muselli, A.; Tomi, F.; Koukoua, G.; N'Guessan, T.Y.; Costa, J.; Casanova, J., Combined analysis of Cymbopogon giganteus Chiov. leaf oil from Ivory Coast by GC/RI, GC/MS and 13C-NMR, C.R. Chim., 9, 2006, 164-168.) NIST Spectra nist ri
      1889 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 512856; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Kirimer, N.; Satil, F.; Tumen, G., The essential oils of Thymus migricus and T. fedtschenkoi var. handelii from Turkey, Flavour Fragr. J., 17, 2002, 41-45., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min => 220C(10min) => 1C/min =>240C; CAS no: 512856; Active phase: HP-Innowax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viljoen, A.; van Vuuren, S.; Ernst, E.; Klepser, M.; Demirci, B.; Baser, H.; van Wyk, B.-E., Osmitopsis asteriscoides (Asteraceae)-the antimicrobial activity and essential oil composition of a Cape-Dutch remedy, J. Ethnopharmacol., 88, 2003, 137-143., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 512856; Active phase: Innowax FSC; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Lourens, A.C.U.; Reddy, D.; Baser, K.H.C.; Viljoen, A.M.; Van Vuuren, S.F., In vitro Biological Activity and Essential Oil Composition of Four Indigenous South Africal Helichrysum Species, J. Ethnopharmacol., 95, 2004, 253-258.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 172.3±20.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 55.9±28.6 °C
Index of Refraction: 1.498
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.69
ACD/KOC (pH 5.5): 618.40
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.69
ACD/KOC (pH 7.4): 618.40
Polar Surface Area: 18 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 159.9±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.611  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  3.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  55.5
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.437E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -0.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2996
   Biowin2 (Non-Linear Model)     :   0.0559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3493
   Biowin6 (MITI Non-Linear Model):   0.2603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6240
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  74.7 Pa (0.56 mm Hg)
  Log Koa (Koawin est  ): 4.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-008 
       Octanol/air (Koa) model:  6.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-006 
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  4.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1141 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.066 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3823
      Log Koc:  3.582 

 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 = 2.053 (BCF = 112.9)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.0036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.535  hours
    Half-Life from Model Lake :      125.5  hours   (5.229 days)

 Removal In Wastewater Treatment:
    Total removal:              62.85  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    10.74  percent
    Total to Air:               52.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.74            4.03         1000       
   Water     15.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  1.36            8.1e+003     0          
     Persistence Time: 514 hr




                    

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