ChemSpider 2D Image | Phenyl acetate | C8H8O2

Phenyl acetate

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID28969

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

122-79-2 [RN]
Acétate de phényle [French] [ACD/IUPAC Name]
Acetic acid phenyl ester
Acetic acid, phenyl ester [ACD/Index Name]
Phenyl acetate [ACD/IUPAC Name] [Wiki]
Phenyl-acetat [German] [ACD/IUPAC Name]
[122-79-2]
122-84-9 [RN]
204-575-0 [EINECS]
204-578-7 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

108723_ALDRICH [DBID]
46040_FLUKA [DBID]
AI3-00069 [DBID]
AI3-01972 [DBID]
AI3-37913 [DBID]
AIDS019184 [DBID]
AIDS-019184 [DBID]
bmse000481 [DBID]
BRN 0636458 [DBID]
BRN 0742888 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1060 (estimated with error: 47) NIST Spectra mainlib_107257, replib_229803, replib_333940
      1008 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 122792; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXI. Capillary column studies of the chlorinated phenyl acetates, J. Chromatogr., 257, 1983, 267-273., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 122792; Active phase: SE-30; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382.) NIST Spectra nist ri
      1025 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 122792; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXI. Capillary column studies of the chlorinated phenyl acetates, J. Chromatogr., 257, 1983, 267-273., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 180 C; CAS no: 122792; Active phase: SE-30; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
      1033 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 122792; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXI. Capillary column studies of the chlorinated phenyl acetates, J. Chromatogr., 257, 1983, 267-273.) NIST Spectra nist ri
      1633 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 122792; Active phase: OV-351; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1049.9 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 80 C; 80-220 C at 10 deg/min; hold 220 C for 2 min; 220-265 C at 4 deg/min; CAS no: 122792; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Sithole, B.B.; Williams, D.T.; Lastoria, C.; Robertson, J.L., Determination of halogenated phenols in raw and potable water by selected ion gas chromatography-mass spectrometry, J. Ass. Offic. Anal. Chem, 69(3), 1986, 466-473.) NIST Spectra nist ri
      1033.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 240 C; CAS no: 122792; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Knuutinen, J.; Korhonen, I.O.O., Gas chromatographic separation of acetylated chlorinated phenols, guaiacols and catechols on an SE-30 quartz capillary column, J. Chromatogr., 257, 1983, 127-131.) NIST Spectra nist ri
    • Retention Index (Linear):

      1033 (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: 10 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 3 min; CAS no: 122792; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Urbanczyk, A.; Staniewski, J.; Szymanowski, J., Abraham model in gas chromatography of phenol pollutants, Anal. Chim. Acta., 466, 2002, 151-159.) NIST Spectra nist ri
      1050 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 122792; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1068 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 122792; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1660 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 122792; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 195.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 76.7±0.0 °C
Index of Refraction: 1.504
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.45
ACD/KOC (pH 5.5): 186.65
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.45
ACD/KOC (pH 7.4): 186.65
Polar Surface Area: 26 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 127.1±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) =  1.59
    Log Kow (Exper. database match) =  1.49
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.44  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -30 deg C
    BP  (exp database):  196 deg C
    VP  (exp database):  3.98E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4639
       log Kow used: 1.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2620.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.699E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (exp database)
  Log Kaw used:  -2.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9850
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8852  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6923
   Biowin6 (MITI Non-Linear Model):   0.8404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6694
 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):  53.1 Pa (0.398 mm Hg)
  Log Koa (Koawin est  ): 4.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-008 
       Octanol/air (Koa) model:  2.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-006 
       Mackay model           :  4.52E-006 
       Octanol/air (Koa) model:  2.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0531 E-12 cm3/molecule-sec
      Half-Life =     5.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.5
      Log Koc:  1.860 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.306E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.143  days   
  Kb Half-Life at pH 7:      61.430  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.447 (BCF = 2.801)
       log Kow used: 1.49 (expkow database)

 Volatilization from Water:
    Henry LC:  6.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.73  hours
    Half-Life from Model Lake :      225.8  hours   (9.41 days)

 Removal In Wastewater Treatment:
    Total removal:               5.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                3.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.29            125          1000       
   Water     36.9            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 329 hr




                    

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