ChemSpider 2D Image | ETHYL 2-PHENYLACETOACETATE | C12H14O3

ETHYL 2-PHENYLACETOACETATE

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID86085

More details:






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

3-Oxo-2-phénylbutanoate d'éthyle [French] [ACD/IUPAC Name]
5413-05-8 [RN]
Benzeneacetic acid, α-acetyl-, ethyl ester [ACD/Index Name]
ETHYL 2-PHENYLACETOACETATE
Ethyl 3-oxo-2-phenylbutanoate [ACD/IUPAC Name]
Ethyl α-acetylbenzeneacetate
Ethyl-3-oxo-2-phenylbutanoat [German] [ACD/IUPAC Name]
08.05.5413
226-500-0 [EINECS]
2-Benzoylhexanenitrile [ACD/IUPAC Name]
More...

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

AI3-18894 [DBID]
CCRIS 4693 [DBID]
NSC6389 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 281.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 119.2±21.8 °C
Index of Refraction: 1.504
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.85
ACD/KOC (pH 5.5): 366.84
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.84
ACD/KOC (pH 7.4): 366.66
Polar Surface Area: 43 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 189.6±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00168  (Modified Grain method)
    Subcooled liquid VP: 0.00323 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):  2437
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1856.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -6.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8083  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6416
   Biowin6 (MITI Non-Linear Model):   0.7654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1426
 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):  0.431 Pa (0.00323 mm Hg)
  Log Koa (Koawin est  ): 7.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-006 
       Octanol/air (Koa) model:  1.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000252 
       Mackay model           :  0.000557 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8407 E-12 cm3/molecule-sec
      Half-Life =     1.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.17
      Log Koc:  1.876 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.999E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.441  years  
  Kb Half-Life at pH 7:      24.406  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.402 (BCF = 2.523)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.673E+004  hours   (2781 days)
    Half-Life from Model Lake : 7.281E+005  hours   (3.034E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.246           37.5         1000       
   Water     30.7            360          1000       
   Soil      69              720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 613 hr




                    

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