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ChemSpider 2D Image | (2S)-5,7-Dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one | C18H18O6

(2S)-5,7-Dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC18H18O6
  • Average mass330.332 Da
  • Monoisotopic mass330.110352 Da
  • ChemSpider ID140954
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-5,7-Dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-2-(2-hydroxy-4-méthoxyphényl)-6,8-diméthyl-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
(S)-2,3-Dihydro-5,7-dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-6,8-dimethyl-4H-1-benzopyran-4-one
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-6,8-dimethyl-, (2S)- [ACD/Index Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-6,8-dimethyl-, (S)-
(S)-5,7-Dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-6,8-dimethylchroman-4-one
154320-34-0 [RN]
2'-Hydroxymatteucinol
4H-1-Benzopyran-4-one,2,3-dihydro-5,7-dihydroxy-2-(2-hydroxy-4-methoxyphenyl)-6,8-dimethyl-, (S)-(9CI)

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

Density: 1.4±0.1 g/cm3
Boiling Point: 551.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 202.0±23.6 °C
Index of Refraction: 1.642
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 460.45
ACD/KOC (pH 5.5): 2801.43
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 341.97
ACD/KOC (pH 7.4): 2080.60
Polar Surface Area: 96 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 239.8±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-012  (Modified Grain method)
    Subcooled liquid VP: 3.54E-010 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):  17.98
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.881E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -16.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3177
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5482
   Biowin6 (MITI Non-Linear Model):   0.3604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1539
 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):  4.72E-008 Pa (3.54E-010 mm Hg)
  Log Koa (Koawin est  ): 19.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.6 
       Octanol/air (Koa) model:  1.75E+007 
   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 = 248.5358 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.325E+004
      Log Koc:  4.122 

 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 = 1.377 (BCF = 23.82)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.043E+014  hours   (2.101E+013 days)
    Half-Life from Model Lake : 5.502E+015  hours   (2.292E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       5.5e-008        1.03         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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