ChemSpider 2D Image | 4-(4-Methylphenyl)-4-oxobutanoic acid | C11H12O3

4-(4-Methylphenyl)-4-oxobutanoic acid

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID213498

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

3-(4-Methylbenzoyl)propionic acid
4-(4-Methylphenyl)-4-oxobutanoic acid [ACD/IUPAC Name] [Wiki]
4-(4-Methylphenyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-(4-méthylphényl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-methyl-γ-oxo- [ACD/Index Name]
3-(4-METHYLBENZOYL)PROPANOIC ACID
3-(4-methylbenzoyl)-propionic acid
3-(p-Toluoyl)propionic acid
4-(4-methylphenyl)-4-oxo-butyric acid
4-(4-Methylphenyl)-4-oxobutyric Acid
More...

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

442941_ALDRICH [DBID]
A3859/0163894 [DBID]
Maybridge1_000077 [DBID]
MFCD00020541 [DBID]
MixCom1_000143 [DBID]
MLS000571116 [DBID]
NSC54788 [DBID]
SMR000150690 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 378.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 197.0±19.7 °C
Index of Refraction: 1.543
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 19.54
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 164.9±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000257 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):  2490
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7861.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-010  atm-m3/mole
   Group Method:   1.62E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.789E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -8.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7902
   Biowin2 (Non-Linear Model)     :   0.7401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0417  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8652  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6124
   Biowin6 (MITI Non-Linear Model):   0.6437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0705
 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):  0.0343 Pa (0.000257 mm Hg)
  Log Koa (Koawin est  ): 10.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-005 
       Octanol/air (Koa) model:  0.00524 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00315 
       Mackay model           :  0.00696 
       Octanol/air (Koa) model:  0.295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8898 E-12 cm3/molecule-sec
      Half-Life =     1.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00505 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.48
      Log Koc:  1.130 

 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: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.011E+007  hours   (2.088E+006 days)
    Half-Life from Model Lake : 5.466E+008  hours   (2.278E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000314        28.9         1000       
   Water     23.1            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.0791          3.24e+003    0          
     Persistence Time: 706 hr




                    

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