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ChemSpider 2D Image | Methyl 2-phenylacetoacetate | C11H12O3

Methyl 2-phenylacetoacetate

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID19653185

More details:

Date of deprecation: 12:05, May 12, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

16648-44-5 [RN]
3-Oxo-2-phénylbutanoate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, ?-acetyl-, methyl ester
Benzeneacetic acid, α-acetyl-, methyl ester [ACD/Index Name]
Methyl 2-phenylacetoacetate
Methyl 3-oxo-2-phenylbutanoate [ACD/IUPAC Name]
Methyl-3-oxo-2-phenylbutanoat [German] [ACD/IUPAC Name]
methyl α-acetylphenylacetate
α-acetyl-benzeneacetic acid, methyl ester

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

Density: 1.1±0.0 g/cm3
Boiling Point: 264.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 50.2±0.0 kJ/mol
Flash Point: 110.9±0.0 °C
Index of Refraction: 1.506
Molar Refractivity: 51.5±0.0 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.31
ACD/KOC (pH 5.5): 289.76
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.30
ACD/KOC (pH 7.4): 289.60
Polar Surface Area: 43 Å2
Polarizability: 20.4±0.0 10-24cm3
Surface Tension: 38.7±0.0 dyne/cm
Molar Volume: 173.1±0.0 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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00478  (Modified Grain method)
    Subcooled liquid VP: 0.00736 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):  7547
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5957.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -6.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0198
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8393  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6339
   Biowin6 (MITI Non-Linear Model):   0.7610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1166
 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):  0.981 Pa (0.00736 mm Hg)
  Log Koa (Koawin est  ): 7.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-006 
       Octanol/air (Koa) model:  5.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00011 
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  0.000439 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3966 E-12 cm3/molecule-sec
      Half-Life =     1.982 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.76
      Log Koc:  1.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.527E+004  hours   (3553 days)
    Half-Life from Model Lake : 9.303E+005  hours   (3.876E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.204           47.6         1000       
   Water     35.5            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 586 hr

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