ChemSpider 2D Image | 4-(4-Benzylphenyl)-4-oxobutanoic acid | C17H16O3

4-(4-Benzylphenyl)-4-oxobutanoic acid

  • Molecular FormulaC17H16O3
  • Average mass268.307 Da
  • Monoisotopic mass268.109955 Da
  • ChemSpider ID226805

More details:






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

4-(4-Benzylphenyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(4-Benzylphenyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-(4-benzylphényl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, γ-oxo-4-(phenylmethyl)- [ACD/Index Name]
4-(4-Benzyl-phenyl)-4-oxo-butyric acid
4-(4-benzyl-phenyl)-4-oxo-butyricacid
4-oxo-4-[4-benzylphenyl]butanoic acid
63471-85-2 [RN]
6380-21-8 [RN]
Benzenebutanoic acid, g-oxo-4-(phenylmethyl)-

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

BAS 05124529 [DBID]
MFCD06010232 [DBID]
NCIOpen2_005410 [DBID]
NSC87379 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 482.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 259.7±23.3 °C
Index of Refraction: 1.585
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 18.26
ACD/KOC (pH 5.5): 145.64
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.29
Polar Surface Area: 54 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 228.0±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-008  (Modified Grain method)
    Subcooled liquid VP: 2.39E-006 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):  53.37
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.302 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 :   8.63E-012  atm-m3/mole
   Group Method:   2.68E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.020E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -9.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8821
   Biowin2 (Non-Linear Model)     :   0.8538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3299
   Biowin6 (MITI Non-Linear Model):   0.1921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0795
 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):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 12.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  1.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3094 E-12 cm3/molecule-sec
      Half-Life =     0.747 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  568.2
      Log Koc:  2.754 

 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: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.578E+009  hours   (1.491E+008 days)
    Half-Life from Model Lake : 3.904E+010  hours   (1.627E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       6.65e-006       17.9         1000       
   Water     16.2            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.637           3.24e+003    0          
     Persistence Time: 784 hr




                    

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