ChemSpider 2D Image | 5-(4-tert-Butylphenyl)-5-oxovaleric acid | C15H20O3

5-(4-tert-Butylphenyl)-5-oxovaleric acid

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID2038073

More details:

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

5-(4-tert-Butylphenyl)-5-oxopentanoic acid
5-(4-tert-Butylphenyl)-5-oxovaleric acid
5-[4-(2-Methyl-2-propanyl)phenyl]-5-oxopentanoic acid [ACD/IUPAC Name]
5-[4-(2-Methyl-2-propanyl)phenyl]-5-oxopentansäure [German] [ACD/IUPAC Name]
97692-66-5 [RN]
Acide 5-[4-(2-méthyl-2-propanyl)phényl]-5-oxopentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, 4-(1,1-dimethylethyl)-δ-oxo- [ACD/Index Name]
[97692-66-5] [RN]
5-(4-(tert-Butyl)phenyl)-5-oxopentanoic acid
5-(4-t-Butylphenyl)-5-oxovaleric acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 419.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 221.5±23.3 °C
Index of Refraction: 1.517
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 24.07
ACD/KOC (pH 5.5): 182.02
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.86
Polar Surface Area: 54 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 231.8±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-006  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  32.83
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.75 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 :   3.32E-010  atm-m3/mole
   Group Method:   4.66E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.767E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -7.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5249
   Biowin2 (Non-Linear Model)     :   0.1140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7804  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5222
   Biowin6 (MITI Non-Linear Model):   0.3896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2457
 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):  0.00503 Pa (3.77E-005 mm Hg)
  Log Koa (Koawin est  ): 11.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000597 
       Octanol/air (Koa) model:  0.119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0211 
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1414 E-12 cm3/molecule-sec
      Half-Life =     0.960 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.6
      Log Koc:  2.040 

 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: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.98E+007  hours   (8.249E+005 days)
    Half-Life from Model Lake :  2.16E+008  hours   (8.999E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.000823        23           1000       
   Water     15.8            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.37            3.24e+003    0          
     Persistence Time: 791 hr

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