ChemSpider 2D Image | ?-terpinyl propionate | C13H22O2

?-terpinyl propionate

  • Molecular FormulaC13H22O2
  • Average mass210.313 Da
  • Monoisotopic mass210.161987 Da
  • ChemSpider ID56122

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

?-terpinyl propionate
1-Methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl propionate
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl propionate [ACD/IUPAC Name]
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanylpropionat [German] [ACD/IUPAC Name]
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl propionate
201-266-2 [EINECS]
3-Cyclohexene-1-methanol, α,α,4-trimethyl-, propanoate [ACD/Index Name]
3-CYCLOHEXENE-1-METHANOL, α,α,4-TRIMETHYL-, PROPANOATE
80-27-3 [RN]
Propionate de 2-(4-méthyl-3-cyclohexén-1-yl)-2-propanyle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7JE9M43B3K [DBID]
UNII:7JE9M43B3K [DBID]
AI3-24377 [DBID]
FEMA No. 3053 [DBID]
W305308_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1432 (estimated with error: 47) NIST Spectra mainlib_192973, replib_229572

    • Retention Index (Normal Alkane):

      1398 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 80273; Active phase: NB-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Orav, A.; Raal, A.; Arak, E.; Muurisepp, M.; Kailas, T., Composition of the essential oil of Artemisia absinthium L. of different geographical origin, Proc. Est. Acad. Sci. Chem., 55(3), 2006, 155-165.) NIST Spectra nist ri
      1426 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 80273; 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
      1431 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 80273; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Characterization of citrus unshiu (C. unshiu Marcov. forma Miyagawa-wase) blossom aroma by solid-phase microextraction in conjunction with an electronic nose, J. Agric. Food Chem., 51, 2003, 418-423.) NIST Spectra nist ri
      1428 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 80273; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232.) NIST Spectra nist ri
      1747 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 180 C; Start time: 5 min; CAS no: 80273; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation--solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 80273; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1774 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 80273; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Characterization of citrus unshiu (C. unshiu Marcov. forma Miyagawa-wase) blossom aroma by solid-phase microextraction in conjunction with an electronic nose, J. Agric. Food Chem., 51, 2003, 418-423.) NIST Spectra nist ri

    • Retention Index (Linear):

      1468 (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: 2 K/min; Start T: 40 C; End T: 260 C; End time: 20 min; Start time: 5 min; CAS no: 80273; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Senatore, F.; Rigano, D.; de Fusco, R.; Bruno, M., Volatile components of Centaurea cineraria L. subsp. umbrosa (lacaita) Pign. and Centaurea napifolia L. (Asteraceae), two species growing wild in Sicily, Flavour Fragr. J., 18, 2003, 248-251.) NIST Spectra nist ri
      1420 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 80273; Active phase: OV-101; Carrier gas: H2; Data type: Linear RI; Authors: Pieribattesti, J.C.; Smadja, J.; Mondon, J.M., Composition of the essential oil of cardamom (Elettaria cardamomum maton), in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 697-706.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 258.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 86.3±17.1 °C
Index of Refraction: 1.467
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 923.52
ACD/KOC (pH 5.5): 4616.02
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 923.52
ACD/KOC (pH 7.4): 4616.02
Polar Surface Area: 26 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 220.5±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0166  (Modified Grain method)
    Subcooled liquid VP: 0.0193 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):  2.913
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-003  atm-m3/mole
   Group Method:   1.44E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -1.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6377
   Biowin2 (Non-Linear Model)     :   0.9152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6267
   Biowin6 (MITI Non-Linear Model):   0.6023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0127
 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):  2.57 Pa (0.0193 mm Hg)
  Log Koa (Koawin est  ): 6.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-006 
       Octanol/air (Koa) model:  2.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-005 
       Mackay model           :  9.33E-005 
       Octanol/air (Koa) model:  2.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1482 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.349 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1028
      Log Koc:  3.012 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.630E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.545  years  
  Kb Half-Life at pH 7:      25.450  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.018 (BCF = 1042)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.376  hours
    Half-Life from Model Lake :      202.1  hours   (8.42 days)

 Removal In Wastewater Treatment:
    Total removal:              72.42  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    70.12  percent
    Total to Air:                1.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0278          0.517        1000       
   Water     10.1            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  16              8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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