ChemSpider 2D Image | Herniarin | C10H8O3

Herniarin

  • Molecular FormulaC10H8O3
  • Average mass176.169 Da
  • Monoisotopic mass176.047348 Da
  • ChemSpider ID10295

More details:



Featured data source



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

2H-1-Benzopyran-2-one, 7-methoxy- [ACD/Index Name]
531-59-9 [RN]
7-Methoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Methoxy-2H-chromen-2-one [ACD/IUPAC Name]
7-Méthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-methoxychromen-2-one
Coumarin, 7-methoxy-
Coumarin, 7-methoxy- (8CI)
Herniarin [Wiki]
Herniarin (6CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

220337_ALDRICH [DBID]
64951_FLUKA [DBID]
AIDS026313 [DBID]
AIDS-026313 [DBID]
BRN 0141728 [DBID]
C09268 [DBID]
DivK1c_006418 [DBID]
KBio1_001362 [DBID]
KBio2_000872 [DBID]
KBio2_003440 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1563 (estimated with error: 89) NIST Spectra mainlib_238552, replib_74729
    • Retention Index (Normal Alkane):

      1673 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 250 C; CAS no: 531599; Active phase: OV-101; Data type: Normal alkane RI; Authors: Friedrich, J.E.; Acree, T.E.; Lavin, E.H., Selecting standards for gas chromatography - olfactometry, Am. Chem. Soc. Symp. Ser., 782, 2001, 148-155.) NIST Spectra nist ri
      1671 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 531599; Active phase: OV-101; Data type: Normal alkane RI; Authors: Tamura, H.; Yang, R.-H.; Sugisawa, H., Aroma profiles of peel oils of acid citrus, ACS Sym. Ser., 525, 1993, 121-136.) NIST Spectra nist ri
      1744 (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: 531599; 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
      2910 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 240 C; CAS no: 531599; Active phase: Supelcowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Naf, R.; Velluz, A., Phenols and lactones in Italo-Mitcham peppermint oil Mentha * piperita L., Flavour Fragr. J., 13, 1998, 203-208.) NIST Spectra nist ri
    • Retention Index (Linear):

      1660 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 10 min; CAS no: 531599; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M., Characterization of aroma volatiles in key lime essential oils (Cirtrus aurantifolia Swingle), Flavour Fragr. J., 18, 2003, 106-115.) NIST Spectra nist ri
      1671 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 531599; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yang, R.; Sugisawa, H.; Nakatani, H.; Tamura, H.; Takagi, N., Comparison of odor quality in peel oils of acid citrus, Nippon Shokuhin Kogyo Gakkaishi, 39(1), 1992, 16-24.) NIST Spectra nist ri
      2981 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; End time: 10 min; Start time: 5 min; CAS no: 531599; Active phase: Supelcowax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Wilson, M.A.; Gaskey, G.M., Characterization of aroma volatiles in key lime essential oils (Cirtrus aurantifolia Swingle), Flavour Fragr. J., 18, 2003, 106-115.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 335.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 138.6±21.1 °C
Index of Refraction: 1.572
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 18.00
ACD/KOC (pH 5.5): 275.53
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 18.00
ACD/KOC (pH 7.4): 275.53
Polar Surface Area: 36 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 141.1±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) =  1.59
    Log Kow (Exper. database match) =  1.74
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00024  (Modified Grain method)
    Subcooled liquid VP: 0.000673 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):  1877
       log Kow used: 1.74 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  133 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  389.9 mg/L
    Wat Sol (Exper. database match) =  133.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.964E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (exp database)
  Log Kaw used:  -4.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9698
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8919  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8996  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7644
   Biowin6 (MITI Non-Linear Model):   0.8383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6730
 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):  0.0897 Pa (0.000673 mm Hg)
  Log Koa (Koawin est  ): 6.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-005 
       Octanol/air (Koa) model:  8.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00121 
       Mackay model           :  0.00267 
       Octanol/air (Koa) model:  6.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9603 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.894 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): 0.00194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104
      Log Koc:  2.017 

 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 = 0.640 (BCF = 4.363)
       log Kow used: 1.74 (expkow database)

 Volatilization from Water:
    Henry LC:  4.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1892  hours   (78.84 days)
    Half-Life from Model Lake : 2.075E+004  hours   (864.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.538           4.88         1000       
   Water     34.7            360          1000       
   Soil      64.7            720          1000       
   Sediment  0.0963          3.24e+003    0          
     Persistence Time: 407 hr




                    

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