ChemSpider 2D Image | 3-(4-Isopropylphenyl)-5-oxo-2,5-diphenylpentanoic acid | C26H26O3

3-(4-Isopropylphenyl)-5-oxo-2,5-diphenylpentanoic acid

  • Molecular FormulaC26H26O3
  • Average mass386.483 Da
  • Monoisotopic mass386.188202 Da
  • ChemSpider ID286490

More details:

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

3-(4-Isopropylphenyl)-5-oxo-2,5-diphenylpentanoic acid [ACD/IUPAC Name]
3-(4-Isopropylphenyl)-5-oxo-2,5-diphenylpentansäure [German] [ACD/IUPAC Name]
Acide 3-(4-isopropylphényl)-5-oxo-2,5-diphénylpentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, β-[4-(1-methylethyl)phenyl]-δ-oxo-α-phenyl- [ACD/Index Name]
59771-79-8 [RN]
5-oxo-2,5-diphenyl-3-(4-propan-2-ylphenyl)pentanoic acid

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

NSC283859 [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: 556.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 304.2±26.6 °C
Index of Refraction: 1.595
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 775.67
ACD/KOC (pH 5.5): 1534.31
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 14.31
ACD/KOC (pH 7.4): 28.31
Polar Surface Area: 54 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 338.1±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-011  (Modified Grain method)
    Subcooled liquid VP: 8.46E-009 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):  0.04085
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024574 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 :   1.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.229E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -10.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0633
   Biowin2 (Non-Linear Model)     :   0.9544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0028
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6459
 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):  1.13E-006 Pa (8.46E-009 mm Hg)
  Log Koa (Koawin est  ): 16.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66 
       Octanol/air (Koa) model:  6.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7221 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.128E+005
      Log Koc:  5.052 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.061E+008  hours   (2.942E+007 days)
    Half-Life from Model Lake : 7.703E+009  hours   (3.21E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.000933        9.61         1000       
   Water     2.57            900          1000       
   Soil      45              1.8e+003     1000       
   Sediment  52.4            8.1e+003     0          
     Persistence Time: 3.64e+003 hr

Click to predict properties on the Chemicalize site


Advertisement