ChemSpider 2D Image | 5-Oxo-5-(pentamethylphenyl)pentanoic acid | C16H22O3

5-Oxo-5-(pentamethylphenyl)pentanoic acid

  • Molecular FormulaC16H22O3
  • Average mass262.344 Da
  • Monoisotopic mass262.156891 Da
  • ChemSpider ID2082145

More details:






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

5-oxo-5-(2,3,4,5,6-pentamethylphenyl)pentanoic acid
5-Oxo-5-(pentamethylphenyl)pentanoic acid [ACD/IUPAC Name]
5-Oxo-5-(pentamethylphenyl)pentansäure [German] [ACD/IUPAC Name]
Acide 5-oxo-5-(pentaméthylphényl)pentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, 2,3,4,5,6-pentamethyl-δ-oxo- [ACD/Index Name]
5-(2,3,4,5,6-Pentamethylphenyl)-5-oxovaleric acid
655224-28-5 [RN]
MFCD00118837 [MDL number]

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

Maybridge3_000894 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 459.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 245.6±21.9 °C
Index of Refraction: 1.528
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 72.08
ACD/KOC (pH 5.5): 406.57
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 1.13
ACD/KOC (pH 7.4): 6.40
Polar Surface Area: 54 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 246.5±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  5.392
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.667 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 :   2.10E-010  atm-m3/mole
   Group Method:   3.01E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.265E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -8.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9755
   Biowin2 (Non-Linear Model)     :   0.9136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5861
   Biowin6 (MITI Non-Linear Model):   0.4365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1499
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 12.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9262 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.6
      Log Koc:  2.287 

 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: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.151E+007  hours   (1.313E+006 days)
    Half-Life from Model Lake : 3.437E+008  hours   (1.432E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.00022         4.67         1000       
   Water     9.57            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 2.04e+003 hr




                    

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