ChemSpider 2D Image | 4-Acetoxyacetophenone | C10H10O3

4-Acetoxyacetophenone

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID74935

More details:

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

1-[4-(Acetyloxy)phenyl]ethanone
13031-43-1 [RN]
235-894-3 [EINECS]
4'-acetoxyacetophenone
4-Acetoxyacetophenone
4-Acetylphenyl acetate [ACD/IUPAC Name]
4-Acetylphenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-acétylphényle [French] [ACD/IUPAC Name]
Ethanone, 1-(4-(acetyloxy)phenyl)-
Ethanone, 1-[4-(acetyloxy)phenyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EO1XK390JF [DBID]
AI3-10544 [DBID]
CCRIS 4693 [DBID]
NSC 41974 [DBID]
NSC41974 [DBID]
UNII:EO1XK390JF [DBID]
ZINC01674871 [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: 290.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 126.5±22.7 °C
Index of Refraction: 1.512
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.42
ACD/KOC (pH 5.5): 159.93
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.42
ACD/KOC (pH 7.4): 159.93
Polar Surface Area: 43 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 158.6±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) =  1.27
    Log Kow (Exper. database match) =  1.29
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00586  (Modified Grain method)
    Subcooled liquid VP: 0.0103 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):  4446
       log Kow used: 1.29 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10240 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.090E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (exp database)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8437
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7974  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6772
   Biowin6 (MITI Non-Linear Model):   0.7651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0752
 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):  1.37 Pa (0.0103 mm Hg)
  Log Koa (Koawin est  ): 6.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-006 
       Octanol/air (Koa) model:  9.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-005 
       Mackay model           :  0.000175 
       Octanol/air (Koa) model:  7.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9773 E-12 cm3/molecule-sec
      Half-Life =     5.409 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.24
      Log Koc:  1.306 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.051E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.588  days   
  Kb Half-Life at pH 7:      15.881  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.547 (BCF = 0.284)
       log Kow used: 1.29 (expkow database)

 Volatilization from Water:
    Henry LC:  1.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6625  hours   (276 days)
    Half-Life from Model Lake : 7.238E+004  hours   (3016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.79            130          1000       
   Water     34.2            360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 529 hr

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