ChemSpider 2D Image | Bornyl isobutyrate | C14H24O2

Bornyl isobutyrate

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID82378

More details:

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

1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2-methylpropanoate [ACD/IUPAC Name]
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
246-427-8 [EINECS]
24717-86-0 [RN]
2-Méthylpropanoate de 1,7,7-triméthylbicyclo[2.2.1]hept-2-yle [French] [ACD/IUPAC Name]
Bornyl isobutyrate
Propanoic acid, 2-methyl-, 1,7,7-trimethylbicyclo(2.2.1)hept-2-yl ester, endo-
Propanoic acid, 2-methyl-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester [ACD/Index Name]
(1S,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2-methylpropanoate [ACD/IUPAC Name]
1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTAN-2-YL 2-METHYLPROPANOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-32649 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1390 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 240 C; CAS no: 50277275; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velasco-Negueruela, A.; Perez-Alonso, M.J.; Perez de Paz, P.L.; Pala-Paul, J.; Sanz, J., Analysis by gas chromatography?mass spectrometry of the volatiles from the fruits of Ammodaucus leucotrichus subsp. leucotrichus and subsp. nanocarpus grown in North Africa and the Canary Islands, respectively, J. Chromatogr. A, 1108, 2006, 273-275.) NIST Spectra nist ri
      1402 (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: 4 K/min; Start T: 60 C; End T: 300 C; CAS no: 50277275; Active phase: RTX-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kalemba, D., Constituents of the essential oil of Artemisia asiatica Nakai, Flavour Fragr. J., 14, 1999, 173-176.) NIST Spectra nist ri
      1651 (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: 50277275; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Kirimer, N.; Demirci, B.; Demirci, F.; Can Baser, K.H., Composition and antimicrobial activity of the essential oils of Micromeria cristata subsp. phrygia and the enantiomeric distribution of borneol, J. Agric. Food Chem., 49, 2001, 4300-4303.) NIST Spectra nist ri
      1638 (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 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 50277275; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) NIST Spectra nist ri

    • Retention Index (Linear):

      1402 (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: 35 min; CAS no: 50277275; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini J.; Costa J.; Bernardini A.F., Analysis of the essential oil from the roots of Eupatorium cannabinum subsp corsicum (L.) by GC, GC-MS and C-13-NMR, Phytochem. Anal., 18, 2007, 235-244., 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: 35 min; CAS no: 50277275; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178.) NIST Spectra nist ri
      1641 (Program type: Ramp; Column cl... (show more) ass: Standard 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: 35 min; CAS no: 50277275; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Costa, J.; Bernardini, A., Analysis of the essential oil from aerial parts of Eupatorium cannabinum subsp. corsicum (L.) by gas chromatography with electron impact and chemical ionization mass spectrometry, J. Chromatogr. A, 1076, 2005, 170-178.) 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: 244.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 105.7±6.0 °C
Index of Refraction: 1.478
Molar Refractivity: 64.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1014.54
ACD/KOC (pH 5.5): 4937.27
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1014.54
ACD/KOC (pH 7.4): 4937.27
Polar Surface Area: 26 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 32.3±5.0 dyne/cm
Molar Volume: 228.1±5.0 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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.016  (Modified Grain method)
    Subcooled liquid VP: 0.0251 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):  2.779
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-004  atm-m3/mole
   Group Method:   2.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -1.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4471
   Biowin2 (Non-Linear Model)     :   0.6121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5591
   Biowin6 (MITI Non-Linear Model):   0.4357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5054
 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):  3.35 Pa (0.0251 mm Hg)
  Log Koa (Koawin est  ): 6.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-007 
       Octanol/air (Koa) model:  4.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-005 
       Mackay model           :  7.17E-005 
       Octanol/air (Koa) model:  3.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6350 E-12 cm3/molecule-sec
      Half-Life =     1.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1547
      Log Koc:  3.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.454E-002  L/mol-sec
  Kb Half-Life at pH 8:     232.264  days   
  Kb Half-Life at pH 7:       6.359  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.970 (BCF = 932.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000294 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.511  hours
    Half-Life from Model Lake :      174.8  hours   (7.284 days)

 Removal In Wastewater Treatment:
    Total removal:              70.89  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    66.87  percent
    Total to Air:                3.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            29.7         1000       
   Water     9.29            900          1000       
   Soil      76.6            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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