ChemSpider 2D Image | 3,4-Dihydro-6,8-dihydroxy-3-(4-hydroxy-6-methyltetrahydropyran-2-ylmethyl)isocoumarin | C16H20O6

3,4-Dihydro-6,8-dihydroxy-3-(4-hydroxy-6-methyltetrahydropyran-2-ylmethyl)isocoumarin

  • Molecular FormulaC16H20O6
  • Average mass308.326 Da
  • Monoisotopic mass308.125977 Da
  • ChemSpider ID166030

More details:






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

1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-((tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-yl)methyl)-
1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-[(tetrahydro-4-hydroxy-6-methyl-2H-pyran-2-yl)methyl]- [ACD/Index Name]
3,4-Dihydro-6,8-dihydroxy-3-(4-hydroxy-6-methyltetrahydropyran-2-ylmethyl)isocoumarin
6,8-Dihydroxy-3-[(4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)methyl]-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
6,8-Dihydroxy-3-[(4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)methyl]-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
6,8-Dihydroxy-3-[(4-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl)méthyl]-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
4'-Hydroxyasperentin
51484-09-4 [RN]
5460-34-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 611.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 229.8±25.0 °C
Index of Refraction: 1.594
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.26
ACD/KOC (pH 5.5): 408.72
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 25.86
ACD/KOC (pH 7.4): 338.05
Polar Surface Area: 96 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 228.8±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-012  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  3839
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12779 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 :   2.99E-017  atm-m3/mole
   Group Method:   4.25E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.557E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -14.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8726
   Biowin2 (Non-Linear Model)     :   0.9423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8472  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5294
   Biowin6 (MITI Non-Linear Model):   0.1772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5964
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.07E-008 Pa (2.3E-010 mm Hg)
  Log Koa (Koawin est  ): 16.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  97.8 
       Octanol/air (Koa) model:  1.3E+004 
   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 = 253.4034 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 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    :  117.7
      Log Koc:  2.071 

 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 = 0.694 (BCF = 4.944)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.438E+013  hours   (1.433E+012 days)
    Half-Life from Model Lake : 3.751E+014  hours   (1.563E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       3.18e-006       1.01         1000       
   Water     25.1            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 688 hr




                    

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