ChemSpider 2D Image | Scoparone | C11H10O4

Scoparone

  • Molecular FormulaC11H10O4
  • Average mass206.195 Da
  • Monoisotopic mass206.057907 Da
  • ChemSpider ID8110

More details:

Featured data source
The Merck Index Online

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

120-08-1 [RN]
204-369-0 [EINECS]
2H-1-Benzopyran-2-one, 6,7-dimethoxy- [ACD/Index Name]
6,7-dimethoxy-2H-1-benzopyran-2-one
6,7-Dimethoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
6,7-Dimethoxy-2H-chromen-2-one [ACD/IUPAC Name]
6,7-Diméthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
6,7-Dimethoxy-chromen-2-one
6,7-Dimethoxycoumarin
6,7-Dimethylesculetin
More...

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

H5841PDT4Y [DBID]
254886_ALDRICH [DBID]
AIDS026315 [DBID]
AIDS-026315 [DBID]
BRN 0169572 [DBID]
C09311 [DBID]
Maybridge4_003009 [DBID]
UNII:H5841PDT4Y [DBID]
UNII-H5841PDT4Y [DBID]
ZINC00002067 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Others TargetMol T2729

    • Chemical Class:

      A member of the class of coumarins that is esculetin in which the two hydroxy groups at positions 6 and 7 are replaced by methoxy groups. It is a major constituent of the Chinese herbal medicine Yin C hen Hao, and exhibits a variety of pharmacological activities such as anti-inflammatory, anti-allergic, and anti-tumor activities. ChEBI CHEBI:9055

    • Compound Source:

      Arabidopsis thaliana col PlantCyc CPD-9836
      esculetin modification PlantCyc CPD-14452
      Linum usitatissimum PlantCyc CPD-9836, CPD-14452
      Nicotiana tabacum PlantCyc CPD-14452
      Populus trichocarpa PlantCyc CPD-14452
      simple coumarins biosynthesis PlantCyc CPD-9836
      simplecoumarins biosynthesis PlantCyc CPD-9836
      Solanum lycopersicum PlantCyc CPD-14452

    • Bio Activity:

      isoscopoletin -> a demethylated methyl donor + scoparone PlantCyc CPD-9836
      Others TargetMol T2729
      S-adenosyl-L-methionine + isoscopoletin -> scoparone + S-adenosyl-L-homocysteine + H+ PlantCyc CPD-14452
      scopoletin -> a demethylated methyl donor + scoparone PlantCyc CPD-9836
  • Gas Chromatography

    • Retention Index (Kovats):

      1752 (estimated with error: 89) NIST Spectra mainlib_238711, replib_51710, replib_270909, replib_333495

    • Retention Index (Normal Alkane):

      2028 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 3 K/min; Start T: 160 C; End T: 260 C; CAS no: 120081; 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
      1984 (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: 120081; 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):

      2018.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 120081; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 369.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 166.8±27.9 °C
Index of Refraction: 1.557
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.86
ACD/KOC (pH 5.5): 179.02
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.86
ACD/KOC (pH 7.4): 179.02
Polar Surface Area: 45 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 165.1±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-005  (Modified Grain method)
    MP  (exp database):  145.5 deg C
    Subcooled liquid VP: 0.000169 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):  4172
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.633E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -6.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0874
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7675  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8625
   Biowin6 (MITI Non-Linear Model):   0.8809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8669
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 7.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  3.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.000286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9752 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.144 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): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.58
      Log Koc:  1.878 

 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 = 0.192 (BCF = 1.554)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.46E+004  hours   (1442 days)
    Half-Life from Model Lake : 3.776E+005  hours   (1.573E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.292           5.08         1000       
   Water     37.2            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0775          3.24e+003    0          
     Persistence Time: 472 hr

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