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ChemSpider 2D Image | 3050 | C14H24O2

3050

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID455931

More details:






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

2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl 2-methylpropanoate [ACD/IUPAC Name]
2-(4-Methyl-3-cyclohexen-1-yl)-2-propanyl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate
231-878-5 [EINECS]
2-Méthylpropanoate de 2-(4-méthyl-3-cyclohexén-1-yl)-2-propanyle [French] [ACD/IUPAC Name]
3050
7774-65-4 [RN]
MFCD00083088
p-menth-1-en-8-yl-isobutyrate
Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester [ACD/Index Name]
More...

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

UNII:Z55SZR66DG [DBID]
Z55SZR66DG [DBID]
2Z121Y1AYC [DBID]
6H6K4G0IET [DBID]
W305006_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1467 (estimated with error: 47) NIST Spectra mainlib_132242, replib_285554
      1462.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 7774654; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1467 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7774654; 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
      1751 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 180 C; CAS no: 7774654; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Singh, B.; Kumar, R.; Bhandari, S.; Pathania, S.; Lal, B., Volatile constituents of natural Boswellia serrata oleo-gum-resin and commercial samples, Flavour Fragr. J., 22, 2007, 145-147.) NIST Spectra nist ri
      1748 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7774654; 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: 272.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 85.6±17.1 °C
Index of Refraction: 1.467
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1385.26
ACD/KOC (pH 5.5): 6170.29
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1385.26
ACD/KOC (pH 7.4): 6170.29
Polar Surface Area: 26 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 237.4±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0117  (Modified Grain method)
    Subcooled liquid VP: 0.0136 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):  1.081
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-003  atm-m3/mole
   Group Method:   3.15E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.195E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -1.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6310
   Biowin2 (Non-Linear Model)     :   0.8984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4853
   Biowin6 (MITI Non-Linear Model):   0.3776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2841
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 6.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  5.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  4.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.6273 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.342 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): 9.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1622
      Log Koc:  3.210 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.698E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.939  years  
  Kb Half-Life at pH 7:      59.387  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.339 (BCF = 2184)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.000315 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.312  hours
    Half-Life from Model Lake :      172.6  hours   (7.193 days)

 Removal In Wastewater Treatment:
    Total removal:              84.67  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    82.49  percent
    Total to Air:                1.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0252          0.517        1000       
   Water     7.25            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  28.2            8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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