ChemSpider 2D Image | AF4878000 | C11H12O3

AF4878000

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID6902

More details:

Featured data source
The Merck Index Online

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

202-295-3 [EINECS]
3-Oxo-3-phénylpropanoate d'éthyle [French] [ACD/IUPAC Name]
94-02-0 [RN]
AF4878000
benzenepropanoic acid, b-oxo-, ethyl ester
Benzenepropanoic acid, β-oxo-, ethyl ester
Benzenepropanoic acid, β-oxo-, ethyl ester [ACD/Index Name]
Benzoylacetic acid ethyl ester
Ethyl 3-oxo-3-phenylpropanoate [ACD/IUPAC Name]
Ethyl 3-oxo-3-phenylpropionate
More...

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

K8CHJ4MKM0 [DBID]
MFCD00009196 [DBID]
12980_FLUKA [DBID]
12990_FLUKA [DBID]
281492_ALDRICH [DBID]
AI3-01353 [DBID]
BRN 0389944 [DBID]
CCRIS 4693 [DBID]
FEMA No. 2423 [DBID]
NSC 227214 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 268.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 113.1±19.9 °C
Index of Refraction: 1.509
Molar Refractivity: 52.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.11
ACD/KOC (pH 5.5): 243.06
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.06
ACD/KOC (pH 7.4): 242.22
Polar Surface Area: 43 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 174.0±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) =  1.71
    Log Kow (Exper. database match) =  1.87
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00446  (Modified Grain method)
    MP  (exp database):  <0 deg C
    BP  (exp database):  167 @ 20 mm Hg deg C
    VP  (exp database):  4.08E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1212
       log Kow used: 1.87 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3122.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.307E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (exp database)
  Log Kaw used:  -5.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9651
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9141  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7421
   Biowin6 (MITI Non-Linear Model):   0.8501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3295
 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):  0.0544 Pa (0.000408 mm Hg)
  Log Koa (Koawin est  ): 7.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E-005 
       Octanol/air (Koa) model:  1.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00199 
       Mackay model           :  0.00439 
       Octanol/air (Koa) model:  0.00115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6563 E-12 cm3/molecule-sec
      Half-Life =     2.925 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.54
      Log Koc:  1.649 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.100 (BCF = 0.7941)
       log Kow used: 1.87 (expkow database)

 Volatilization from Water:
    Henry LC:  3.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.619E+004  hours   (1091 days)
    Half-Life from Model Lake : 2.858E+005  hours   (1.191E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.524           70.2         1000       
   Water     25.4            360          1000       
   Soil      74              720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 641 hr

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