ChemSpider 2D Image | 4-(2,2-Dimethylpropanoyl)benzoic acid | C12H14O3

4-(2,2-Dimethylpropanoyl)benzoic acid

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID10133228

More details:

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

4-(2,2-dimethyl-1-oxopropyl)benzoic acid
4-(2,2-Dimethylpropanoyl)benzoesäure [German] [ACD/IUPAC Name]
4-(2,2-Dimethylpropanoyl)benzoic acid [ACD/IUPAC Name]
Acide 4-(2,2-diméthylpropanoyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2,2-dimethyl-1-oxopropyl)- [ACD/Index Name]
32018-31-8 [RN]
4-(2,2-DIMETHYL-1-OXOPROPYL)-BENZOIC ACID
4-(2,2-Dimethyl-propionyl)-benzoic acid
4-pivaloylbenzoic acid
MFCD09965971

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 355.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.4±3.0 kJ/mol
    Flash Point: 182.9±19.7 °C
    Index of Refraction: 1.536
    Molar Refractivity: 57.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 1.76
    ACD/KOC (pH 5.5): 18.14
    ACD/LogD (pH 7.4): -0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 54 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 183.1±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000256 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):  131.1
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  453.15 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 :   4.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.100E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -7.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6491
   Biowin2 (Non-Linear Model)     :   0.5808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6950
   Biowin6 (MITI Non-Linear Model):   0.6874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2449
 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):  0.0341 Pa (0.000256 mm Hg)
  Log Koa (Koawin est  ): 10.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-005 
       Octanol/air (Koa) model:  0.0108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00316 
       Mackay model           :  0.00698 
       Octanol/air (Koa) model:  0.464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5961 E-12 cm3/molecule-sec
      Half-Life =     4.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00507 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.83
      Log Koc:  1.251 

 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: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.82E+006  hours   (7.583E+004 days)
    Half-Life from Model Lake : 1.985E+007  hours   (8.273E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.00358         98.9         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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