ChemSpider 2D Image | 3-(3-Hydroxy-4-methoxybenzyl)-5,7-dihydroxychroman-4-one | C17H16O6

3-(3-Hydroxy-4-methoxybenzyl)-5,7-dihydroxychroman-4-one

  • Molecular FormulaC17H16O6
  • Average mass316.305 Da
  • Monoisotopic mass316.094696 Da
  • ChemSpider ID358308

More details:

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

107585-75-1 [RN]
2,3-Dihydro-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4H-1-benzopyran-4-one
3-(3-Hydroxy-4-methoxybenzyl)-5,7-dihydroxychroman-4-one
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]- [ACD/Index Name]
5,7-Dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-3-(3-hydroxy-4-methoxybenzyl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-3-(3-hydroxy-4-méthoxybenzyl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
(3R)-3-(methylthio)-1-hexanol
(3R)-3-methylsulfanylhexan-1-ol
[107585-75-1] [RN]
More...

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

NCI60_041424 [DBID]
NSC720872 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 590.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 221.3±23.6 °C
Index of Refraction: 1.659
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.51
ACD/KOC (pH 5.5): 891.69
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 39.01
ACD/KOC (pH 7.4): 371.98
Polar Surface Area: 96 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 221.4±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-012  (Modified Grain method)
    Subcooled liquid VP: 7.75E-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):  118.1
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  391.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-018  atm-m3/mole
   Group Method:   6.74E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.918E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -16.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2697
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4900
   Biowin6 (MITI Non-Linear Model):   0.2575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2833
 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):  1.03E-007 Pa (7.75E-010 mm Hg)
  Log Koa (Koawin est  ): 18.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29 
       Octanol/air (Koa) model:  2.22E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.3758 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8576
      Log Koc:  3.933 

 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 = 0.715 (BCF = 5.19)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.527E+014  hours   (1.886E+013 days)
    Half-Life from Model Lake : 4.939E+015  hours   (2.058E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       2.82e-008       1.1          1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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