ChemSpider 2D Image | 2149 | C15H14O2

2149

  • Molecular FormulaC15H14O2
  • Average mass226.270 Da
  • Monoisotopic mass226.099380 Da
  • ChemSpider ID54960

More details:






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

102-16-9 [RN]
203-008-4 [EINECS]
2149
Benzeneacetic acid, phenylmethyl ester [ACD/Index Name]
Benzyl phenylacetate [ACD/IUPAC Name]
Benzyl-phenylacetat [German] [ACD/IUPAC Name]
MFCD00022045
Phénylacétate de benzyle [French] [ACD/IUPAC Name]
[102-16-9]
2-phenylacetic acid benzyl ester
More...

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

A7LDA0CIWF [DBID]
AI3-02943 [DBID]
FEMA No. 2149 [DBID]
NCGC00091872-01 [DBID]
UNII:A7LDA0CIWF [DBID]
UNII-A7LDA0CIWF [DBID]
W214906_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1833 (estimated with error: 47) NIST Spectra mainlib_290908, replib_70309, replib_228665, replib_282385
      1772.4 (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: 102169; 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
      2643 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 180 C; CAS no: 102169; Active phase: Carbowax 20M; Phase thickness: 0.08 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
    • Retention Index (Linear):

      1818 (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: 60 min; CAS no: 102169; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rout, P.K.; Rao, Y.R.; Sree., A.; Naik, S.N., Composition of essential oil, concrete, absolute, wax and headspace volatiles of Murrarya paniculata (Linn.) Jack flowers, Flavour Fragr. J., 22, 2007, 352-357.) 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: 335.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 139.9±17.6 °C
Index of Refraction: 1.571
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 628.79
ACD/KOC (pH 5.5): 3505.69
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 628.79
ACD/KOC (pH 7.4): 3505.69
Polar Surface Area: 26 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 202.9±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00011  (Modified Grain method)
    Subcooled liquid VP: 0.000371 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):  18.53
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.767E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -4.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1249
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8085  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3535
   Biowin6 (MITI Non-Linear Model):   0.3524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3609
 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):  0.0495 Pa (0.000371 mm Hg)
  Log Koa (Koawin est  ): 8.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-005 
       Octanol/air (Koa) model:  3.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00219 
       Mackay model           :  0.00483 
       Octanol/air (Koa) model:  0.00259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8632 E-12 cm3/molecule-sec
      Half-Life =     1.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00351 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5634
      Log Koc:  3.751 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.784E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.824  days   
  Kb Half-Life at pH 7:     118.245  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.217 (BCF = 164.9)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      774.1  hours   (32.25 days)
    Half-Life from Model Lake :       8571  hours   (357.1 days)

 Removal In Wastewater Treatment:
    Total removal:              21.52  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       1.7             26           1000       
   Water     23.2            360          1000       
   Soil      73.2            720          1000       
   Sediment  1.88            3.24e+003    0          
     Persistence Time: 497 hr




                    

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