ChemSpider 2D Image | Phenylpyruvic acid | C9H8O3

Phenylpyruvic acid

  • Molecular FormulaC9H8O3
  • Average mass164.158 Da
  • Monoisotopic mass164.047348 Da
  • ChemSpider ID972

More details:






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

156-06-9 [RN]
205-847-1 [EINECS]
2-Oxo-3-phenylpropanoic acid [ACD/IUPAC Name]
2-Oxo-3-phenylpropansäure [German] [ACD/IUPAC Name]
2-Oxo-3-phenylpropionic acid
3-Phenylpyruvic acid
Acide 2-oxo-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-oxo- [ACD/Index Name]
b-phenylpyruvic acid
More...

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

MFCD00002589 [DBID]
X7CO62M413 [DBID]
286958_ALDRICH [DBID]
AI3-02175 [DBID]
AI3-08920 [DBID]
AIDS017618 [DBID]
AIDS-017618 [DBID]
AIDS167235 [DBID]
AIDS-167235 [DBID]
BRN 1099647 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 299.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 148.9±18.0 °C
Index of Refraction: 1.557
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 130.5±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000247  (Modified Grain method)
    Subcooled liquid VP: 0.00105 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):  6.522e+004
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.180E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -8.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9248
   Biowin2 (Non-Linear Model)     :   0.9758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1482  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9328  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3903
   Biowin6 (MITI Non-Linear Model):   0.3537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6421
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.14 Pa (0.00105 mm Hg)
  Log Koa (Koawin est  ): 8.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  9.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  0.00781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0656 E-12 cm3/molecule-sec
      Half-Life =     1.763 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.262E+006  hours   (1.776E+005 days)
    Half-Life from Model Lake :  4.65E+007  hours   (1.937E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00408         42.3         1000       
   Water     37.5            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 588 hr




                    

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