ChemSpider 2D Image | Angelicin | C11H6O3

Angelicin

  • Molecular FormulaC11H6O3
  • Average mass186.163 Da
  • Monoisotopic mass186.031693 Da
  • ChemSpider ID10208

More details:

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

153970 [Beilstein]
2H-Furo[2,3-h][1]benzopyran-2-one
2H-Furo[2,3-h]-1-benzopyran-2-one [ACD/Index Name]
2H-Furo[2,3-h]chromen-2-on [German] [ACD/IUPAC Name]
2H-Furo[2,3-h]chromen-2-one [ACD/IUPAC Name]
2H-Furo[2,3-h]chromén-2-one [French] [ACD/IUPAC Name]
2-Oxo-(2H)-furo(2,3-h)-1-benzopyran
4-Hydroxy-5-benzofuranacrylic acid γ-lactone
523-50-2 [RN]
Angelicin [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 404563 [DBID]
A0956_SIGMA [DBID]
AI3-14843 [DBID]
BRN 0153970 [DBID]
BRN 0195747 [DBID]
C09060 [DBID]
C10429 [DBID]
CCRIS 4276 [DBID]
CHEBI:28928 [DBID]
HSDB 3554 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1711 (estimated with error: 89) NIST Spectra mainlib_241127, replib_7947, replib_186661

    • Retention Index (Normal Alkane):

      1774 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 523502; Active phase: Elite-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Tava, A.; Pecetti, L.; Ricci, M.; Pagnotta, M.A.; Russi, L., Volatile compounds from leaves and flowers of Bituminaria bituminosa (L.) Stirt. (Fabaceae) from Italy, Flavour Fragr. J., 22, 2007, 363-370.) NIST Spectra nist ri
      1835 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 4 min; CAS no: 523502; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, M.R.; Abd El-Aty, A.M.; Kim, I.S.; Shim, J.H., Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis, J. Chromatogr. A, 1116, 2006, 259-264.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 362.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.1±23.7 °C
Index of Refraction: 1.667
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.65
ACD/KOC (pH 5.5): 345.08
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.65
ACD/KOC (pH 7.4): 345.08
Polar Surface Area: 39 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 134.0±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000366 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):  3877
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.966E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -3.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8331
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9280  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8081  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5432
   Biowin6 (MITI Non-Linear Model):   0.4879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5230
 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):  0.0488 Pa (0.000366 mm Hg)
  Log Koa (Koawin est  ): 5.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E-005 
       Octanol/air (Koa) model:  3.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00222 
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  2.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4852 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.820000 E-17 cm3/molecule-sec
      Half-Life =     0.097 Days (at 7E11 mol/cm3)
      Half-Life =      2.327 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  544.8
      Log Koc:  2.736 

 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 = 0.312 (BCF = 2.05)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      227.7  hours   (9.487 days)
    Half-Life from Model Lake :       2598  hours   (108.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.143           0.988        1000       
   Water     41.2            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.09            3.24e+003    0          
     Persistence Time: 359 hr

Click to predict properties on the Chemicalize site


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