ChemSpider 2D Image | 4-(4-Ethylphenyl)-4-oxobutanoic acid | C12H14O3

4-(4-Ethylphenyl)-4-oxobutanoic acid

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID280545

More details:






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

4-(4-Ethylphenyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(4-Ethylphenyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-(4-éthylphényl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-ethyl-γ-oxo- [ACD/Index Name]
MFCD00173766 [MDL number]
(1-(2-oxo-2-(piperidin-1-yl)ethyl)-1h-pyrazol-4-yl)boronic acid pinacol ester
[49594-75-4]
3-(4-ethylbenzoyl)Propanoic acid
3-(4-ETHYLBENZOYL)PROPIONIC ACID
3-(4-ETHYLBENZOYL)PROPIONICACID
More...

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

Maybridge1_002070 [DBID]
NSC246068 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 398.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 209.0±22.4 °C
Index of Refraction: 1.537
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 44.62
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 181.4±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000135 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):  804.1
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2449.4 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 :   1.42E-010  atm-m3/mole
   Group Method:   2.50E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.433E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7835
   Biowin2 (Non-Linear Model)     :   0.7000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0107  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8450  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4739
   Biowin6 (MITI Non-Linear Model):   0.4438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0999
 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):  0.018 Pa (0.000135 mm Hg)
  Log Koa (Koawin est  ): 10.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.0122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00598 
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6316 E-12 cm3/molecule-sec
      Half-Life =     1.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.05
      Log Koc:  1.416 

 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: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.363E+007  hours   (1.401E+006 days)
    Half-Life from Model Lake : 3.669E+008  hours   (1.529E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.000457        26.7         1000       
   Water     18.9            360          1000       
   Soil      81              720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 750 hr




                    

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