ChemSpider 2D Image | Isofraxidin | C11H10O5

Isofraxidin

  • Molecular FormulaC11H10O5
  • Average mass222.194 Da
  • Monoisotopic mass222.052826 Da
  • ChemSpider ID4477107

More details:






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

2H-1- Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-
2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy- [ACD/Index Name]
7-Hydroxy-6,8-dimethoxy coumarin
7-Hydroxy-6,8-dimethoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Hydroxy-6,8-dimethoxy-2H-chromen-2-one [ACD/IUPAC Name]
7-Hydroxy-6,8-diméthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
iso-Fraxidin
Isofraxidin
486-21-5 [RN]
5-18-04-00332 [Beilstein]
More...

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

AIDS348374 [DBID]
AIDS-348374 [DBID]
BRN 0202652 [DBID]
NSC 324637 [DBID]
NSC324637 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2085 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(5min) =>3C/min =>120C (2min) =>2C/min =>200C (2min) =>3C/min =>320C; CAS no: 486215; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Yasar, A.; Ucuncu, O.; Gulec, C.; Inceer, H.; Ayaz, S.; Yayh, N., GC-MS analysis of chloroform extracts in flowers, stems, and roots of Tripleurospermum callosum, Pharm. Biol., 43(2), 2005, 108-112.) 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: 452.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 183.2±22.2 °C
Index of Refraction: 1.588
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.77
ACD/KOC (pH 5.5): 136.72
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.23
ACD/KOC (pH 7.4): 105.55
Polar Surface Area: 65 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 163.5±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-007  (Modified Grain method)
    Subcooled liquid VP: 5.77E-006 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):  8757
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6577.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -9.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1956
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7885  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9500  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8709
   Biowin6 (MITI Non-Linear Model):   0.8707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0431
 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):  0.000769 Pa (5.77E-006 mm Hg)
  Log Koa (Koawin est  ): 10.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0039 
       Octanol/air (Koa) model:  0.0114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.123 
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  0.476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.8249 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 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): 0.181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.6
      Log Koc:  2.106 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.45E+008  hours   (1.437E+007 days)
    Half-Life from Model Lake : 3.763E+009  hours   (1.568E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.75e-005       1.77         1000       
   Water     36.7            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr




                    

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