ChemSpider 2D Image | 4-Oxo-4-(pentamethylphenyl)butanoic acid | C15H20O3

4-Oxo-4-(pentamethylphenyl)butanoic acid

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID2085026

More details:

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

4-oxo-4-(2,3,4,5,6-pentamethylphenyl)butanoic acid
4-Oxo-4-(pentamethylphenyl)butanoic acid [ACD/IUPAC Name]
4-Oxo-4-(pentamethylphenyl)butansäure [German] [ACD/IUPAC Name]
Acide 4-oxo-4-(pentaméthylphényl)butanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 2,3,4,5,6-pentamethyl-γ-oxo- [ACD/Index Name]
4-(2,3,4,5,6-Pentamethylphenyl)-4-oxobutyric acid
765269-95-2 [RN]
MFCD00278208 [MDL number]

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

Maybridge1_003164 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 239.5±21.9 °C
Index of Refraction: 1.532
Molar Refractivity: 71.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 45.18
ACD/KOC (pH 5.5): 283.13
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.45
Polar Surface Area: 54 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 230.0±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-006  (Modified Grain method)
    Subcooled liquid VP: 1.98E-005 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):  16.96
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.404 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 :   1.59E-010  atm-m3/mole
   Group Method:   2.13E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.273E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -8.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9822
   Biowin2 (Non-Linear Model)     :   0.9281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5784
   Biowin6 (MITI Non-Linear Model):   0.4304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1759
 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):  0.00264 Pa (1.98E-005 mm Hg)
  Log Koa (Koawin est  ): 12.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  0.546 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0394 
       Mackay model           :  0.0833 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3161 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105
      Log Koc:  2.021 

 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: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.332E+007  hours   (1.805E+006 days)
    Half-Life from Model Lake : 4.725E+008  hours   (1.969E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000159        4.91         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.67            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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