ChemSpider 2D Image | Scopoletin | C10H8O4

Scopoletin

  • Molecular FormulaC10H8O4
  • Average mass192.168 Da
  • Monoisotopic mass192.042252 Da
  • ChemSpider ID4444113

More details:



Featured data source



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

2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy- [ACD/Index Name]
6-Methoxyumbelliferone
6-Methylesculetin
6-O-Methylesculetin
7-Hydroxy-5-methoxycoumarin
7-Hydroxy-6-methoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Hydroxy-6-methoxy-2H-chromen-2-one [ACD/IUPAC Name]
7-Hydroxy-6-méthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
92-61-5 [RN]
b-Methylesculetin
More...

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

84792_FLUKA [DBID]
AIDS014975 [DBID]
AIDS-014975 [DBID]
BRN 0156296 [DBID]
C01752 [DBID]
CCRIS 3592 [DBID]
CHEBI:17488 [DBID]
DivK1c_000720 [DBID]
KBio1_000720 [DBID]
KBio3_002444 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Irritant SynQuest 2H25-1-33
    • Chemical Class:

      coumarin Microsource [01502242]
    • Drug Status:

      experimental Microsource [01502242]
    • Compound Source:

      Cupania vernalis (Sapindaceae) Susan Richardson [Structure found in ChemSpider, confirmed from The Merck Index Online, ChEBI, ChEMBL, Natural Product Updates and ACD/Dictionary]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from The Merck Index Online, ChEBI, ChEMBL, Natural Product Updates and ACD/Dictionary]
      Occurs widely in the plant world, for example, the root of Gelsemium sempervirens, Atropa belladonna, Convolvulus scammonia, Ipomoea orizabensis, Prunus serotina, Fabiana imbrica Zerenex Molecular [ZBioX-0191]
      Scopolia spp. Microsource [01502242]
    • Bio Activity:

      Antitumour agent; Zerenex Molecular [ZBioX-0191]
  • Gas Chromatography
    • Retention Index (Kovats):

      1784 (estimated with error: 89) NIST Spectra mainlib_374300, replib_104258
    • Retention Index (Normal Alkane):

      1974 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 92615; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452.) NIST Spectra nist ri
    • Retention Index (Linear):

      1924 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 230 C; End time: 40 min; CAS no: 92615; Active phase: HP-1; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Tang, J.; Zhang, Y.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound volatile compounds in fresh celery (Apium graveolens L.), J. Agric. Food Chem., 38, 1990, 1937-1940.) NIST Spectra nist ri
      1991 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 92615; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) 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: 413.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 172.4±22.2 °C
Index of Refraction: 1.609
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.40
ACD/KOC (pH 5.5): 172.86
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.22
ACD/KOC (pH 7.4): 132.71
Polar Surface Area: 56 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 139.5±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-007  (Modified Grain method)
    MP  (exp database):  204 deg C
    Subcooled liquid VP: 2.38E-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):  8879
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12090 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.657E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -8.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0780
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9130  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9162  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7728
   Biowin6 (MITI Non-Linear Model):   0.8252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8492
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  0.00102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.0752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2021 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.193 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): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  172
      Log Koc:  2.235 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.896E+007  hours   (7.901E+005 days)
    Half-Life from Model Lake : 2.069E+008  hours   (8.62E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       0.00132         4.29         1000       
   Water     35.6            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 601 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form