ChemSpider 2D Image | 3-Acetylcoumarin | C11H8O3

3-Acetylcoumarin

  • Molecular FormulaC11H8O3
  • Average mass188.179 Da
  • Monoisotopic mass188.047348 Da
  • ChemSpider ID69959

More details:

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

3-Acetylcoumarin
223-541-6 [EINECS]
2H-1-Benzopyran-2-one, 3-acetyl- [ACD/Index Name]
3949-36-8 [RN]
3-acetyl-1-benzopyran-2-one
3-Acetyl-2H-1-benzopyran-2-one
3-Acetyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Acetyl-2H-chromen-2-one [ACD/IUPAC Name]
3-Acétyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-Acetyl-2-oxochromene
More...

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

214671_ALDRICH [DBID]
AI3-61648 [DBID]
AIDS121027 [DBID]
AIDS-121027 [DBID]
EU-0067526 [DBID]
Maybridge1_000885 [DBID]
NCGC00016644-01 [DBID]
NCI60_002723 [DBID]
NSC 31678 [DBID]
NSC31678 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1699 (estimated with error: 89) NIST Spectra mainlib_118402, replib_239677

    • Retention Index (Normal Alkane):

      1718 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 0.9 K/min; Start T: 80 C; End T: 200 C; CAS no: 3949368; Active phase: DB-5; Carrier gas: Argon; Data type: Normal alkane RI; Authors: Orlita, A.; Sidwa-Gorycka, M.; Kumirska, J.; Malinski, E.; Siedlecka, E.M.; Gajdus, J.; Lojkowska, E.; Stepnowski, P., Identification of Ruta graveolens L. metabolites accumulated in the presence of abiotic elicitors, Biotechnol. Prog., 24, 2008, 128-133.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 391.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 179.0±24.6 °C
Index of Refraction: 1.584
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.81
ACD/KOC (pH 5.5): 262.38
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.81
ACD/KOC (pH 7.4): 262.38
Polar Surface Area: 43 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 146.3±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000194 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):  1.061e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  544.57 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 :   2.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.705E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -6.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8390
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9010  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7830  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6532
   Biowin6 (MITI Non-Linear Model):   0.7112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0812
 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):  0.0259 Pa (0.000194 mm Hg)
  Log Koa (Koawin est  ): 7.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00417 
       Mackay model           :  0.00919 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3661 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec
      Half-Life =     0.202 Days (at 7E11 mol/cm3)
      Half-Life =      4.851 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.65
      Log Koc:  1.620 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.732E+005  hours   (1.138E+004 days)
    Half-Life from Model Lake :  2.98E+006  hours   (1.242E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0577          3.12         1000       
   Water     37.3            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 547 hr

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