ChemSpider 2D Image | 2-Phenylethyl pivalate | C13H18O2

2-Phenylethyl pivalate

  • Molecular FormulaC13H18O2
  • Average mass206.281 Da
  • Monoisotopic mass206.130676 Da
  • ChemSpider ID95154

More details:

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

1X1&1&VO2R [WLN]
266-841-2 [EINECS]
2-Phenylethyl 2,2-dimethylpropanoate
2-Phenylethyl pivalate [ACD/IUPAC Name]
2-Phenylethylpivalat [German] [ACD/IUPAC Name]
67662-96-8 [RN]
Pivalate de 2-phényléthyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 2-phenylethyl ester [ACD/Index Name]
2,2-Dimethylpropionic acid, 2-phenylethyl ester
Centifolyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-34502 [DBID]
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1473 (estimated with error: 47) NIST Spectra mainlib_279001, replib_132244

    • Retention Index (Normal Alkane):

      1400 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 67662968; 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
      1801 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 67662968; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri
      1832 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 67662968; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 276.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 104.2±17.1 °C
Index of Refraction: 1.495
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 356.52
ACD/KOC (pH 5.5): 2335.55
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 356.52
ACD/KOC (pH 7.4): 2335.55
Polar Surface Area: 26 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 208.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00743  (Modified Grain method)
    Subcooled liquid VP: 0.00991 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):  17.74
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -2.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8223
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6186  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5458
   Biowin6 (MITI Non-Linear Model):   0.5937
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0802
 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):  1.32 Pa (0.00991 mm Hg)
  Log Koa (Koawin est  ): 6.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  1.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.2E-005 
       Mackay model           :  0.000182 
       Octanol/air (Koa) model:  9.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3338 E-12 cm3/molecule-sec
      Half-Life =     1.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1087
      Log Koc:  3.036 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.204E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.049  years  
  Kb Half-Life at pH 7:      30.485  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.329 (BCF = 213.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.58  hours
    Half-Life from Model Lake :      344.9  hours   (14.37 days)

 Removal In Wastewater Treatment:
    Total removal:              28.41  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.43  percent
    Total to Air:                1.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            30.8         1000       
   Water     14.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  2.98            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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