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ChemSpider 2D Image | Methyl (2R)-2-methyl-3-oxo-3-phenylpropanoate | C11H12O3

Methyl (2R)-2-methyl-3-oxo-3-phenylpropanoate

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID556701

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Méthyl-3-oxo-3-phénylpropanoate de méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-methyl-β-oxo-, methyl ester, (αR)- [ACD/Index Name]
Methyl (2R)-2-methyl-3-oxo-3-phenylpropanoate [ACD/IUPAC Name]
Methyl-(2R)-2-methyl-3-oxo-3-phenylpropanoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, α-methyl-β-oxo-, methyl ester [ACD/Index Name]
Methyl 2-methyl-3-oxo-3-phenylpropanoate [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 261.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 109.5±19.9 °C
Index of Refraction: 1.507
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.63
ACD/KOC (pH 5.5): 225.82
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.63
ACD/KOC (pH 7.4): 225.75
Polar Surface Area: 43 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 174.3±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) =  1.63

 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):  1936
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5233.5 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]:  6.245E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -5.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.527
      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)    :   0.5930
   Biowin6 (MITI Non-Linear Model):   0.6891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0321
 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  ): 7.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-006 
       Octanol/air (Koa) model:  8.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00011 
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  0.00066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9765 E-12 cm3/molecule-sec
      Half-Life =     3.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.122 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 :  2.909E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.757  days   
  Kb Half-Life at pH 7:      27.573  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.284 (BCF = 0.5206)
       log Kow used: 1.63 (estimated)

 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:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.557           86.2         1000       
   Water     28.4            360          1000       
   Soil      71              720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 619 hr

Click to predict properties on the Chemicalize site


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