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ChemSpider 2D Image | 2866 | C16H16O2

2866

  • Molecular FormulaC16H16O2
  • Average mass240.297 Da
  • Monoisotopic mass240.115036 Da
  • ChemSpider ID7319

More details:






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

102-20-5 [RN]
203-013-1 [EINECS]
2866
2-Phenylethyl phenylacetate [ACD/IUPAC Name]
2-Phenylethyl-phenylacetat [German] [ACD/IUPAC Name]
AJ3255000
Benzeneacetic acid, 2-phenylethyl ester [ACD/Index Name]
Benzyl carbinyl phenylacetate
MFCD00022049 [MDL number]
Phenethyl phenylacetate
More...

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

5J5OJ7GH15 [DBID]
AI3-20106 [DBID]
BRN 2214383 [DBID]
FEMA No. 2866 [DBID]
NSC 6676 [DBID]
NSC6676 [DBID]
UNII:5J5OJ7GH15 [DBID]
UNII-5J5OJ7GH15 [DBID]
W286605_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1932 (estimated with error: 47) NIST Spectra mainlib_282386, replib_134016, replib_163107
      1882.5 (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: 102205; 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):

      1893.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 65 C; End T: 280 C; End time: 30 min; Start time: 10 min; CAS no: 102205; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Joulain, D.; Casazza, A.; Laurent, R.; Portier, D.; Guillamon, N.; Pandya, R.; Le, M.; Viljoen, A., Volatile flavor constituents of fruits from Southern Africa: mobola plum (Parinari curatellifolia), J. Agric. Food Chem., 52, 2004, 2322-2325.) NIST Spectra nist ri
      1919 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; End time: 80 min; CAS no: 102205; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rout, P.K.; Misra, R.; Sahoo, S.; Sree, A.; Rao, Y.R., Extraction of kewda (Pandanus fascicularis Lam.) flowers with hexane: composition of concrete, absolute and wax, Flavour Fragr. J., 20, 2005, 442-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      1898 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 102205; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Rosado, A.; Vazquez, C., Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. & Perry], Flavour Fragr. J., 19, 2004, 32-35.) 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: 359.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 145.8±17.6 °C
Index of Refraction: 1.564
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 746.06
ACD/KOC (pH 5.5): 3962.17
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 746.06
ACD/KOC (pH 7.4): 3962.17
Polar Surface Area: 26 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 219.4±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000186  (Modified Grain method)
    MP  (exp database):  26.5 deg C
    Subcooled liquid VP: 0.000192 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):  5.921
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.932E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -4.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1728
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3612
   Biowin6 (MITI Non-Linear Model):   0.3581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2724
 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):  0.0256 Pa (0.000192 mm Hg)
  Log Koa (Koawin est  ): 8.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  7.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00421 
       Mackay model           :  0.00929 
       Octanol/air (Koa) model:  0.00599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3557 E-12 cm3/molecule-sec
      Half-Life =     0.942 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.039E+004
      Log Koc:  4.017 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.498E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.113  days   
  Kb Half-Life at pH 7:     321.131  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.595 (BCF = 394)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      598.7  hours   (24.95 days)
    Half-Life from Model Lake :       6661  hours   (277.5 days)

 Removal In Wastewater Treatment:
    Total removal:              44.22  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.75  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.668           22.6         1000       
   Water     15.8            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  7.16            8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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