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ChemSpider 2D Image | 5-Benzoylvaleric acid | C12H14O3

5-Benzoylvaleric acid

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID194221

More details:

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

4144-62-1 [RN]
5-Benzoylpentanoic Acid
5-Benzoylvaleric acid
6-Oxidanylidene-6-Phenyl-Hexanoic Acid
6-Oxo-6-phenylhexanoic acid [ACD/IUPAC Name]
6-Oxo-6-phenylhexansäure [German] [ACD/IUPAC Name]
Acide 6-oxo-6-phénylhexanoïque [French] [ACD/IUPAC Name]
Benzenehexanoic acid, ε-oxo- [ACD/Index Name]
[4144-62-1] [RN]
5-BENZOYLPENTANOICACID
More...

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

MFCD00014380 [DBID]
663166_ALDRICH [DBID]
AIDS017961 [DBID]
AIDS-017961 [DBID]
NSC11351 [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: 385.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 201.0±19.7 °C
Index of Refraction: 1.533
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 36.43
ACD/LogD (pH 7.4): -0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 181.6±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000135 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):  898.1
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2384.5 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 :   1.71E-010  atm-m3/mole
   Group Method:   3.01E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.258E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -8.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8570
   Biowin2 (Non-Linear Model)     :   0.8879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1075  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9184  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6362
   Biowin6 (MITI Non-Linear Model):   0.7023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  0.018 Pa (0.000135 mm Hg)
  Log Koa (Koawin est  ): 10.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.00881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00598 
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.413 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9141 E-12 cm3/molecule-sec
      Half-Life =     1.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.32
      Log Koc:  1.452 

 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: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.793E+007  hours   (1.164E+006 days)
    Half-Life from Model Lake : 3.047E+008  hours   (1.27E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.000554        25.9         1000       
   Water     19.3            360          1000       
   Soil      80.6            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 746 hr

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