ChemSpider 2D Image | 3-Benzoylbenzeneacetic acid | C15H12O3

3-Benzoylbenzeneacetic acid

  • Molecular FormulaC15H12O3
  • Average mass240.254 Da
  • Monoisotopic mass240.078644 Da
  • ChemSpider ID28699

More details:

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

(3-Benzoylphenyl)acetic acid [ACD/IUPAC Name]
(3-Benzoylphenyl)essigsäure [German] [ACD/IUPAC Name]
22071-22-3 [RN]
244-760-3 [EINECS]
3-Benzoylbenzeneacetic acid
Acide (3-benzoylphényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-benzoyl- [ACD/Index Name]
(3-Benzoylbenzene)acetic acid
[22071-22-3] [RN]
19421 R.P.
More...

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

57OG4Q7B6Y [DBID]
BRN 2647970 [DBID]
CCRIS 4693 [DBID]
RU 4462 [DBID]
UNII:57OG4Q7B6Y [DBID]
UNII-57OG4Q7B6Y [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 438.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 233.1±20.5 °C
Index of Refraction: 1.605
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 3.09
ACD/KOC (pH 5.5): 32.49
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 195.0±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-007  (Modified Grain method)
    Subcooled liquid VP: 8.81E-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):  414.1
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  497.14 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 :   1.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.809E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -9.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8954
   Biowin2 (Non-Linear Model)     :   0.8969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9575  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8008  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3145
   Biowin6 (MITI Non-Linear Model):   0.1846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1315
 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):  0.00117 Pa (8.81E-006 mm Hg)
  Log Koa (Koawin est  ): 11.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00255 
       Octanol/air (Koa) model:  0.144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0845 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8311 E-12 cm3/molecule-sec
      Half-Life =     2.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.5
      Log Koc:  2.232 

 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: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.708E+007  hours   (2.378E+006 days)
    Half-Life from Model Lake : 6.227E+008  hours   (2.594E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.000318        53.1         1000       
   Water     18.3            360          1000       
   Soil      81.6            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 758 hr

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