ChemSpider 2D Image | Cirsimarin | C23H24O11

Cirsimarin

  • Molecular FormulaC23H24O11
  • Average mass476.430 Da
  • Monoisotopic mass476.131866 Da
  • ChemSpider ID140227
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

4-(5-Hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl β-D-glucopyranoside [ACD/IUPAC Name]
4-(5-Hydroxy-6,7-dimethoxy-4-oxo-4H-chromen-2-yl)phenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy- [ACD/Index Name]
Cirsimarin
β-D-Glucopyranoside de 4-(5-hydroxy-6,7-diméthoxy-4-oxo-4H-chromén-2-yl)phényle [French] [ACD/IUPAC Name]
13020-19-4 [RN]
2-(4-(β-D-Glucopyranosyloxy)phenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one
2-[4-(β-D-Glucopyranosyloxy)phenyl]-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 2-(4-(β-D-glucopyranosyloxy)phenyl)-5-hydroxy-6,7-dimethoxy-
5,4'-Dihydroxy-6,7-dimethoxyflavone 4'-O-β-D-glucoside
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 767.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.2±3.0 kJ/mol
Flash Point: 265.8±26.4 °C
Index of Refraction: 1.658
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.09
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.79
Polar Surface Area: 164 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 312.8±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-021  (Modified Grain method)
    Subcooled liquid VP: 5.63E-018 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):  253.7
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4939e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -21.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4586
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5789  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0634
   Biowin6 (MITI Non-Linear Model):   0.4363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0242
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.51E-016 Pa (5.63E-018 mm Hg)
  Log Koa (Koawin est  ): 22.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+009 
       Octanol/air (Koa) model:  8.53E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.2500 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.172 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  277.8
      Log Koc:  2.444 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.62E+020  hours   (1.508E+019 days)
    Half-Life from Model Lake : 3.949E+021  hours   (1.646E+020 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       1.72e-005       0.654        1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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