ChemSpider 2D Image | Umbelliferone | C9H6O3

Umbelliferone

  • Molecular FormulaC9H6O3
  • Average mass162.142 Da
  • Monoisotopic mass162.031693 Da
  • ChemSpider ID4444774

More details:



Featured data source



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

2H-1-Benzopyran-2-one, 7-hydroxy- [ACD/Index Name]
7-Hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
7-Hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-Hydroxycoumarin
7-hydroxycoumarine [French]
7-idrossicumarina [Italian]
7-ヒドロキシクマリン [Japanese]
93-35-6 [RN]
hydrangin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

93979_FLUKA [DBID]
AI3-38054 [DBID]
AIDS005662 [DBID]
AIDS-005662 [DBID]
BRN 0127683 [DBID]
C09315 [DBID]
CCRIS 3591 [DBID]
CHEBI:27510 [DBID]
H24003_ALDRICH [DBID]
KBio3_001582 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Novochemy [NC-30778]
    • Safety:

      26-37 Alfa Aesar L04082
      26-37-60 Alfa Aesar L04082
      36/37/38 Alfa Aesar L04082
      GHS07 Biosynth U-3000
      H315; H319; H335 Biosynth U-3000
      H315-H319-H335 Alfa Aesar L04082
      IRRITANT Alfa Aesar L04082
      IRRITANT Matrix Scientific 072969
      P261; P280; P312; P302+P352; P304+P340; P305+P351+P338 Biosynth U-3000
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L04082
      Very Toxic SynQuest 2H25-1-28
      Warning Alfa Aesar L04082
      Warning Biosynth U-3000
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L04082
      Xi Abblis Chemicals AB1001268
    • Chemical Class:

      coumarin Microsource [00231084]
    • Drug Status:

      experimental Microsource [00231084]
    • Compound Source:

      Angelica, Artemisia, Coronilla, Ferula and Ruta spp Microsource [00231084]
      Occurs widely in plants including Angelica, Artemisia, Coronilla, Ferula and Ruta spp. Phytoalexin of infected sweet potato Zerenex Molecular [ZBioX-0183]
    • Bio Activity:

      Antifungal agent; Zerenex Molecular [ZBioX-0183]
  • Gas Chromatography
    • Retention Index (Kovats):

      1595 (estimated with error: 89) NIST Spectra mainlib_229339, replib_74728, replib_190379
      1789 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 170 C; CAS no: 93356; Active phase: LM-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Soares, M.F.; Monache, F.D.; Heinzen, V.E.F.; Yunes, R.A., Prediction of gas chromatographic retention indices of coumarins, J. Braz. Chem. Soc., 10(3), 1999, 189-196.) NIST Spectra nist ri
      1795 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 210 C; CAS no: 93356; Active phase: LM-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Soares, M.F.; Monache, F.D.; Heinzen, V.E.F.; Yunes, R.A., Prediction of gas chromatographic retention indices of coumarins, J. Braz. Chem. Soc., 10(3), 1999, 189-196.) NIST Spectra nist ri
      1797 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 190 C; CAS no: 93356; Active phase: LM-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Soares, M.F.; Monache, F.D.; Heinzen, V.E.F.; Yunes, R.A., Prediction of gas chromatographic retention indices of coumarins, J. Braz. Chem. Soc., 10(3), 1999, 189-196.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1828 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 93356; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1836 (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: 93356; 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

Density: 1.4±0.1 g/cm3
Boiling Point: 382.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 181.2±19.3 °C
Index of Refraction: 1.640
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.44
ACD/KOC (pH 5.5): 173.45
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.17
ACD/KOC (pH 7.4): 131.63
Polar Surface Area: 47 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 115.5±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) =  1.03
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-007  (Modified Grain method)
    MP  (exp database):  230.5 deg C
    Subcooled liquid VP: 9.92E-005 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):  1.138e+004
       log Kow used: 1.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (exp database)
  Log Kaw used:  -7.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9603
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0374  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8824  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6747
   Biowin6 (MITI Non-Linear Model):   0.7679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6553
 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):  0.0132 Pa (9.92E-005 mm Hg)
  Log Koa (Koawin est  ): 9.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000227 
       Octanol/air (Koa) model:  0.000316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00813 
       Mackay model           :  0.0178 
       Octanol/air (Koa) model:  0.0246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7347 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.935 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.7
      Log Koc:  2.374 

 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 = 0.517 (BCF = 3.285)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  7.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+006  hours   (4.297E+004 days)
    Half-Life from Model Lake : 1.125E+007  hours   (4.687E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0182          4.05         1000       
   Water     28.4            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 644 hr




                    

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