ChemSpider 2D Image | ?-terpinyl isovalerate | C15H26O2

?-terpinyl isovalerate

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID509295

More details:






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

?-terpinyl isovalerate
1142-85-4 [RN]
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl 3-methylbutanoate [ACD/IUPAC Name]
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl-3-methylbutanoat [German] [ACD/IUPAC Name]
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 3-methylbutanoate
3-Méthylbutanoate de 2-(4-méthyl-3-cyclohexén-1-yl)-2-propanyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester [ACD/Index Name]
α-Terpinyl isovalerate
1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 3-methylbutanoate
Butanoic acid,3-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester
More...

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

41N48S2I2I [DBID]
UNII:41N48S2I2I [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1567 (estimated with error: 47) NIST Spectra mainlib_229570, replib_285556
    • Retention Index (Normal Alkane):

      1501 (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: 2.5 K/min; Start T: 50 C; End T: 265 C; End time: 20 min; Start time: 1 min; CAS no: 1142854; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Iranshahi, M.; Amin, G.; Sourmaghi, M.S.; Shafiee, A.; Hadjiakhoondi, A., Sulphur-containing compounds in the essential oil of the root of Ferula persica Willd. var. persica, Flavour Fragr. J., 21, 2006, 260-261.) NIST Spectra nist ri
      1498 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 290 C; CAS no: 1142854; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bos, R.; Woerdenbag, H.J.; Hendriks, H.; Smit, H.F.; Wikstrom, H.V.; Scheffer, J.J.C., Composition of the essential oil from roots and rhizomes of Valeriana wallichii DC, Flavour Fragr. J., 12, 1997, 123-131.) NIST Spectra nist ri
      1858 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1142854; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 290.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 87.7±17.1 °C
Index of Refraction: 1.467
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2354.58
ACD/KOC (pH 5.5): 9020.12
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2354.58
ACD/KOC (pH 7.4): 9020.12
Polar Surface Area: 26 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 253.9±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00399  (Modified Grain method)
    Subcooled liquid VP: 0.00579 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):  0.3455
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-003  atm-m3/mole
   Group Method:   3.46E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.622E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -1.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6243
   Biowin2 (Non-Linear Model)     :   0.8787
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4929
   Biowin6 (MITI Non-Linear Model):   0.3834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2581
 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):  0.772 Pa (0.00579 mm Hg)
  Log Koa (Koawin est  ): 6.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-006 
       Octanol/air (Koa) model:  1.37E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00014 
       Mackay model           :  0.000311 
       Octanol/air (Koa) model:  0.000109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.7682 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.313 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): 0.000226 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2930
      Log Koc:  3.467 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.426E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.406  years  
  Kb Half-Life at pH 7:     154.061  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.717 (BCF = 5218)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000346 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.188  hours
    Half-Life from Model Lake :      175.1  hours   (7.298 days)

 Removal In Wastewater Treatment:
    Total removal:              90.77  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.46  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0174          0.514        1000       
   Water     4.78            900          1000       
   Soil      48.1            1.8e+003     1000       
   Sediment  47.1            8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement