ChemSpider 2D Image | 3a,9a-Dihydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one | C23H26O9

3a,9a-Dihydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one

  • Molecular FormulaC23H26O9
  • Average mass446.447 Da
  • Monoisotopic mass446.157684 Da
  • ChemSpider ID211556

More details:

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

3a,9a-Dihydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
3a,9a-Dihydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one [ACD/IUPAC Name]
3a,9a-Dihydroxy-6,7-diméthoxy-9-(3,4,5-triméthoxyphényl)-3a,4,9,9a-tétrahydronaphto[2,3-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
Naphtho[2,3-c]furan-1(3H)-one, 3a,4,9,9a-tetrahydro-3a,9a-dihydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
lignan [Wiki]
NAPHTHOIC ACID, 1,2,3,4-TETRAHYDRO-3,4-DIHYDROXY-3-

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

NSC50132 [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: 591.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 201.0±23.6 °C
Index of Refraction: 1.610
Molar Refractivity: 112.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.56
ACD/KOC (pH 5.5): 200.69
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.56
ACD/KOC (pH 7.4): 200.66
Polar Surface Area: 113 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 325.7±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-016  (Modified Grain method)
    Subcooled liquid VP: 1.07E-013 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):  48.79
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.298E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -13.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1102
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4882  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8283
   Biowin6 (MITI Non-Linear Model):   0.6098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1268
 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):  1.43E-011 Pa (1.07E-013 mm Hg)
  Log Koa (Koawin est  ): 14.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+005 
       Octanol/air (Koa) model:  193 
   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 = 218.9836 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1287
      Log Koc:  3.110 

 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 = 0.659 (BCF = 4.56)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.911E+011  hours   (2.88E+010 days)
    Half-Life from Model Lake : 7.539E+012  hours   (3.141E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.0287          1.17         1000       
   Water     34.5            4.32e+003    1000       
   Soil      65.3            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 1.6e+003 hr

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