ChemSpider 2D Image | 2-Oxo-2-phenylethyl phenylacetate | C16H14O3

2-Oxo-2-phenylethyl phenylacetate

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID762040

More details:






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

2-Oxo-2-phenylethyl phenylacetate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-phenylacetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 2-oxo-2-phenylethyl ester [ACD/Index Name]
Phénylacétate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
2-oxo-2-phenylethyl 2-phenylacetate
98078-08-1 [RN]
C16H14O3

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

ZINC00440053 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 173.5±21.0 °C
Index of Refraction: 1.572
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 160.96
ACD/KOC (pH 5.5): 1321.84
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 160.96
ACD/KOC (pH 7.4): 1321.84
Polar Surface Area: 43 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 218.2±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-006  (Modified Grain method)
    Subcooled liquid VP: 5.52E-005 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):  71.57
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.417E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1183
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4930
   Biowin6 (MITI Non-Linear Model):   0.4927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0023
 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):  0.00736 Pa (5.52E-005 mm Hg)
  Log Koa (Koawin est  ): 9.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000408 
       Octanol/air (Koa) model:  0.000376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0145 
       Mackay model           :  0.0316 
       Octanol/air (Koa) model:  0.0292 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4219 E-12 cm3/molecule-sec
      Half-Life =     1.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.023 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  971.3
      Log Koc:  2.987 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.349E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.395  days   
  Kb Half-Life at pH 7:      23.954  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.710 (BCF = 5.128)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.02E+004  hours   (2925 days)
    Half-Life from Model Lake :  7.66E+005  hours   (3.191E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0945          40           1000       
   Water     13.7            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.262           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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