ChemSpider 2D Image | Hexyl phenylacetate | C14H20O2

Hexyl phenylacetate

  • Molecular FormulaC14H20O2
  • Average mass220.307 Da
  • Monoisotopic mass220.146332 Da
  • ChemSpider ID192373

More details:






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

226-537-2 [EINECS]
5421-17-0 [RN]
Acetic acid, phenyl-, hexyl ester
Benzeneacetic acid, hexyl ester [ACD/Index Name]
Hexyl benzeneacetate
Hexyl phenylacetate [ACD/IUPAC Name]
Hexyl-phenylacetat [German] [ACD/IUPAC Name]
n-Hexyl phenylacetate
Phénylacétate d'hexyle [French] [ACD/IUPAC Name]
2-phenylacetic acid hexyl ester
More...

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

9OMY0L6TTU [DBID]
AI3-22219 [DBID]
FEMA No. 3457 [DBID]
NSC 6652 [DBID]
NSC6652 [DBID]
UNII:9OMY0L6TTU [DBID]
UNII-9OMY0L6TTU [DBID]
W345709_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1657 (estimated with error: 47) NIST Spectra mainlib_281800, replib_163105
      1605.59 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.256 mm; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 5421170; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.; Antonovic, D.G., The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 71(6), 2006, 629-637.) NIST Spectra nist ri
      1610 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 200 C; CAS no: 5421170; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Hartley, H.N.T.; Srisukh, D., Retention increments of aromatic esters, Chromatographia, 17(11), 1983, 589-596.) NIST Spectra nist ri
      1627.92 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 160 C; CAS no: 5421170; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.; Antonovic, D.G., The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 71(6), 2006, 629-637.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1607 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5421170; 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
      2148 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 5421170; 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: 1.0±0.1 g/cm3
Boiling Point: 297.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 108.7±17.1 °C
Index of Refraction: 1.493
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2303.08
ACD/KOC (pH 5.5): 8878.44
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2303.08
ACD/KOC (pH 7.4): 8878.44
Polar Surface Area: 26 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 224.8±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00193 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):  4.582
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.833E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -2.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1080
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0980  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9643  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6333
   Biowin6 (MITI Non-Linear Model):   0.7781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3598
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.257 Pa (0.00193 mm Hg)
  Log Koa (Koawin est  ): 7.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  3.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000421 
       Mackay model           :  0.000932 
       Octanol/air (Koa) model:  0.000285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9170 E-12 cm3/molecule-sec
      Half-Life =     0.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2990
      Log Koc:  3.476 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.719E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.664  days   
  Kb Half-Life at pH 7:       1.278  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.793 (BCF = 620.9)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       16.4  hours
    Half-Life from Model Lake :      303.3  hours   (12.64 days)

 Removal In Wastewater Treatment:
    Total removal:              58.86  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.14  percent
    Total to Air:                1.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.93            23.5         1000       
   Water     19.6            360          1000       
   Soil      70.3            720          1000       
   Sediment  8.19            3.24e+003    0          
     Persistence Time: 493 hr




                    

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