ChemSpider 2D Image | 3-Benzoyl-2H-chromen-2-one | C16H10O3

3-Benzoyl-2H-chromen-2-one

  • Molecular FormulaC16H10O3
  • Average mass250.249 Da
  • Monoisotopic mass250.062988 Da
  • ChemSpider ID15022

More details:

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

1846-74-8 [RN]
2H-1-Benzopyran-2-one, 3-benzoyl- [ACD/Index Name]
3-Benzoyl-2H-1-benzopyran-2-one
3-Benzoyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Benzoyl-2H-chromen-2-one [ACD/IUPAC Name]
3-Benzoyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
2H-1-Benzopyran-2-one, 3-benzoyl- (9CI)
3-(phenylcarbonyl)-2H-chromen-2-one
3-(phenylcarbonyl)chromen-2-one
3-benzoylchromen-2-one
More...

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

BRN 0190875 [DBID]
ChemDiv3_012376 [DBID]
EU-0027162 [DBID]
NSC 11862 [DBID]
NSC11862 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 447.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 202.0±28.8 °C
    Index of Refraction: 1.642
    Molar Refractivity: 69.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 119.96
    ACD/KOC (pH 5.5): 1070.98
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 119.96
    ACD/KOC (pH 7.4): 1070.98
    Polar Surface Area: 43 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 192.1±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-007  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  206.2
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.103 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.922E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -7.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9375
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7859  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5093
   Biowin6 (MITI Non-Linear Model):   0.4232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0982
 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):  0.000463 Pa (3.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00648 
       Octanol/air (Koa) model:  0.00265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.19 
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3133 E-12 cm3/molecule-sec
      Half-Life =     0.747 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.967 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  971.3
      Log Koc:  2.987 

 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 = 0.316 (BCF = 2.069)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+006  hours   (6.62E+004 days)
    Half-Life from Model Lake : 1.733E+007  hours   (7.221E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.0134          7.57         1000       
   Water     19.4            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 738 hr

    Click to predict properties on the Chemicalize site


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