ChemSpider 2D Image | 3-Acetylbenzophenone | C15H12O2

3-Acetylbenzophenone

  • Molecular FormulaC15H12O2
  • Average mass224.255 Da
  • Monoisotopic mass224.083725 Da
  • ChemSpider ID2043774

More details:

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

1-(3-Benzoylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(3-Benzoylphenyl)ethanone [ACD/IUPAC Name]
1-(3-Benzoylphényl)éthanone [French] [ACD/IUPAC Name]
3-Acetylbenzophenone
66067-44-5 [RN]
Ethanone, 1-(3-benzoylphenyl)- [ACD/Index Name]
Ketoprofen Related Compound D
[66067-44-5] [RN]
1-(3-Benzoylphenyl)ethan-1-one
1-(3-Benzoylphenyl)ethanone (3-Acetylbenzophenone)
More...

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

3DQM4A09S7 [DBID]
BRN 5810398 [DBID]
UNII:3DQM4A09S7 [DBID]
UNII-3DQM4A09S7 [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: 385.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 144.6±20.2 °C
    Index of Refraction: 1.578
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.37
    ACD/KOC (pH 5.5): 804.03
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.37
    ACD/KOC (pH 7.4): 804.03
    Polar Surface Area: 34 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 199.1±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  125.7
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  503.38 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.225E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -6.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7825
   Biowin2 (Non-Linear Model)     :   0.6720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6806  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3548
   Biowin6 (MITI Non-Linear Model):   0.2349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6680
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 9.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.00115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.0839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4998 E-12 cm3/molecule-sec
      Half-Life =     3.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.8
      Log Koc:  2.478 

 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 = 0.637 (BCF = 4.338)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.477E+005  hours   (1.032E+004 days)
    Half-Life from Model Lake : 2.702E+006  hours   (1.126E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       0.0273          73.3         1000       
   Water     13.7            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.216           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement