ChemSpider 2D Image | Phenacylacetate | C10H10O3

Phenacylacetate

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID21241193

More details:

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

2-(acetyloxy)-1-phenylethanone
2243-35-8 [RN]
2-Oxo-2-phenylethyl acetate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
Ethanone, 2-(acetyloxy)-1-phenyl- [ACD/Index Name]
MFCD00026205 [MDL number]
Phenacylacetate
??-acetoxy acetophenone
[2243-35-8] [RN]
More...

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

CCRIS 4693 [DBID]
NSC 9837 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 270.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 115.8±19.9 °C
Index of Refraction: 1.513
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.06
ACD/KOC (pH 5.5): 155.05
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.06
ACD/KOC (pH 7.4): 155.05
Polar Surface Area: 43 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 157.5±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0057  (Modified Grain method)
    MP  (exp database):  49 deg C
    BP  (exp database):  270 deg C
    Subcooled liquid VP: 0.00945 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):  5161
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9969.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-007  atm-m3/mole
   Group Method:   7.56E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.589E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -5.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9718
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9451  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8023  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7344
   Biowin6 (MITI Non-Linear Model):   0.8469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3035
 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):  1.26 Pa (0.00945 mm Hg)
  Log Koa (Koawin est  ): 6.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-006 
       Octanol/air (Koa) model:  5.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.6E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  4.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9404 E-12 cm3/molecule-sec
      Half-Life =     3.638 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.05
      Log Koc:  1.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.605 (BCF = 0.2483)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4738  hours   (197.4 days)
    Half-Life from Model Lake :  5.18E+004  hours   (2158 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            87.3         1000       
   Water     36              360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0761          3.24e+003    0          
     Persistence Time: 492 hr

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