ChemSpider 2D Image | Isoxanthohumol | C21H22O5

Isoxanthohumol

  • Molecular FormulaC21H22O5
  • Average mass354.396 Da
  • Monoisotopic mass354.146729 Da
  • ChemSpider ID8104156
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-7-Hydroxy-2-(4-hydroxyphényl)-5-méthoxy-8-(3-méthyl-2-butén-1-yl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-buten-1-yl)-, (2S)- [ACD/Index Name]
70872-29-6 [RN]
Isoxanthohumol [Wiki]
(−)-Isoxanthohumol
(2S)-2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
(2s)-7,4'-dihydroxy-5-methoxy-8-(??,??-dimethylallyl)-flavanone
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 585.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 208.6±23.6 °C
    Index of Refraction: 1.608
    Molar Refractivity: 98.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1236.92
    ACD/KOC (pH 5.5): 5683.24
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 937.92
    ACD/KOC (pH 7.4): 4309.43
    Polar Surface Area: 76 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 284.6±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) =  4.75
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  507.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  216.20  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.16E-012  (Modified Grain method)
        Subcooled liquid VP: 3.45E-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):  1.946
           log Kow used: 4.75 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  18.636 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.71E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.572E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.75  (KowWin est)
      Log Kaw used:  -14.715  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.465
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1358
       Biowin2 (Non-Linear Model)     :   0.9880
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3152  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4793  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2972
       Biowin6 (MITI Non-Linear Model):   0.1008
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0364
     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):  4.6E-008 Pa (3.45E-010 mm Hg)
      Log Koa (Koawin est  ): 19.465
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  65.2 
           Octanol/air (Koa) model:  7.16E+006 
       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 = 336.2298 E-12 cm3/molecule-sec
          Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    22.904 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
          Half-Life =     0.027 Days (at 7E11 mol/cm3)
          Half-Life =     38.378 Min
       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    :  4.823E+004
          Log Koc:  4.683 
    
     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 = 2.117 (BCF = 131)
           log Kow used: 4.75 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.34E+013  hours   (9.751E+011 days)
        Half-Life from Model Lake : 2.553E+014  hours   (1.064E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:              68.23  percent
        Total biodegradation:        0.61  percent
        Total sludge adsorption:    67.62  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       1.13e-006       0.348        1000       
       Water     9.22            900          1000       
       Soil      78.6            1.8e+003     1000       
       Sediment  12.2            8.1e+003     0          
         Persistence Time: 2.09e+003 hr
    
    
    
    
                        

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