ChemSpider 2D Image | 4-benzoylbutyric acid | C11H12O3

4-benzoylbutyric acid

  • Molecular FormulaC11H12O3
  • Average mass192.211 Da
  • Monoisotopic mass192.078644 Da
  • ChemSpider ID66547

More details:

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

1501-05-9 [RN]
4-benzoylbutyric acid
5-Oxo-5-phenylpentanoic acid [ACD/IUPAC Name]
5-Oxo-5-phenylpentansäure [German] [ACD/IUPAC Name]
Acide 5-oxo-5-phénylpentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, δ-oxo- [ACD/Index Name]
216-113-5 [EINECS]
4-Benzoyl-Butyric Acid

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

AP-406/42754026 [DBID]
ChemDiv3_000839 [DBID]
EU-0001968 [DBID]
MFCD00004411 [DBID]
NSC 10139 [DBID]
NSC10139 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 198.3±19.7 °C
Index of Refraction: 1.539
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.43
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 165.1±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) =  1.91
    Log Kow (Exper. database match) =  1.49
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-005  (Modified Grain method)
    MP  (exp database):  126.5-128 deg C
    Subcooled liquid VP: 0.000257 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):  6353
       log Kow used: 1.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7653 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 :   1.29E-010  atm-m3/mole
   Group Method:   2.13E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.913E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (exp database)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8636
   Biowin2 (Non-Linear Model)     :   0.9062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1385  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9387  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6285
   Biowin6 (MITI Non-Linear Model):   0.6972
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4500
 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):  0.0343 Pa (0.000257 mm Hg)
  Log Koa (Koawin est  ): 9.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-005 
       Octanol/air (Koa) model:  0.00144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00315 
       Mackay model           :  0.00696 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5011 E-12 cm3/molecule-sec
      Half-Life =     1.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00505 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.35
      Log Koc:  1.186 

 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: 1.49 (expkow database)

 Volatilization from Water:
    Henry LC:  2.13E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.811E+007  hours   (1.588E+006 days)
    Half-Life from Model Lake : 4.157E+008  hours   (1.732E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000449        30.2         1000       
   Water     29.3            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 651 hr


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