ChemSpider 2D Image | 3-COUMARANONE | C8H6O2

3-COUMARANONE

  • Molecular FormulaC8H6O2
  • Average mass134.132 Da
  • Monoisotopic mass134.036774 Da
  • ChemSpider ID22025

More details:

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

1-Benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
1-Benzofuran-3(2H)-one [ACD/IUPAC Name]
1-Benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
2H-3-Benzofuranone
2H-Bezofuran-3-One
3(2H)-Benzofuranone [ACD/Index Name]
3-COUMARANONE
7169-34-8 [RN]
71699-34-8 [RN]
benzofuran-3(2H)-one
More...

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

12502_FLUKA [DBID]
CCRIS 3596 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_003700 [DBID]
NSC512726 [DBID]
ZINC01603598 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10202
  • Gas Chromatography

    • Retention Index (Kovats):

      1207 (estimated with error: 89) NIST Spectra mainlib_261772, replib_3189

    • Retention Index (Linear):

      2008 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 20C(0.5min) =>60C=>4C/min=>250C; CAS no: 7169348; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 40, 1992, 642-646.) 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: 249.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 118.9±15.3 °C
Index of Refraction: 1.585
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.59
ACD/KOC (pH 5.5): 175.52
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.59
ACD/KOC (pH 7.4): 175.52
Polar Surface Area: 26 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 106.1±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00791  (Modified Grain method)
    MP  (exp database):  102.5 deg C
    Subcooled liquid VP: 0.0451 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):  9206
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6620.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-006  atm-m3/mole
   Group Method:   1.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -4.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8224
   Biowin2 (Non-Linear Model)     :   0.9478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8221  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6787
   Biowin6 (MITI Non-Linear Model):   0.8215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1205
 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):  6.01 Pa (0.0451 mm Hg)
  Log Koa (Koawin est  ): 5.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E-007 
       Octanol/air (Koa) model:  6.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.8E-005 
       Mackay model           :  3.99E-005 
       Octanol/air (Koa) model:  4.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3376 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.18
      Log Koc:  1.326 

 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 = -0.654 (BCF = 0.222)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      499.8  hours   (20.82 days)
    Half-Life from Model Lake :       5549  hours   (231.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.35            11.5         1000       
   Water     42.2            360          1000       
   Soil      56.4            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 367 hr

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