ChemSpider 2D Image | Hydrangenol | C15H12O4

Hydrangenol

  • Molecular FormulaC15H12O4
  • Average mass256.253 Da
  • Monoisotopic mass256.073547 Da
  • ChemSpider ID106486

More details:

Featured data source
Natural Product Updates

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

1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-(4-hydroxyphenyl)- [ACD/Index Name]
3,4-Dihydro-8-hydroxy-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one
480-47-7 [RN]
8-Hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
8-Hydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
8-Hydroxy-3-(4-hydroxyphényl)-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
8-Hydroxy-3-(4-hydroxy-phenyl)-isochroman-1-one
Hydrangenol [Wiki]
TL8PI7PHV1
UNII:TL8PI7PHV1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10262 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of dihydroisocoumarins that is 3,4-dihydroisocoumarin substituted by a hydroxy group at position 8 and a 4-hydroxyphenyl group at position 3. It has been isolated from the roots of <ital>Scorzonera judaica</ital> and exhibits anti-allergic activity. ChEBI CHEBI:5776
      A member of the class of dihydroisocoumarins that is 3,4-dihydroisocoumarin substituted by a hydroxy group at position 8 and a 4-hydroxyphenyl group at position 3. It has been isolated from the roots of Scorzonera judaica and exhibits anti-allergic activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5776, CHEBI:5776

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 206.4±23.6 °C
Index of Refraction: 1.662
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 291.87
ACD/KOC (pH 5.5): 2023.80
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.80
ACD/KOC (pH 7.4): 2002.52
Polar Surface Area: 67 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 184.8±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-008 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):  174.5
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.135E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -9.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0860
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4140
   Biowin6 (MITI Non-Linear Model):   0.3845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4127
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 12.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  0.436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8437 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+004
      Log Koc:  4.179 

 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 = 1.714 (BCF = 51.75)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.039E+007  hours   (2.1E+006 days)
    Half-Life from Model Lake : 5.497E+008  hours   (2.29E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0167          2.12         1000       
   Water     17.3            360          1000       
   Soil      82.3            720          1000       
   Sediment  0.369           3.24e+003    0          
     Persistence Time: 738 hr

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