ChemSpider 2D Image | (3aS,4R,9aR)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one | C20H20O6

(3aS,4R,9aR)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one

  • Molecular FormulaC20H20O6
  • Average mass356.369 Da
  • Monoisotopic mass356.125977 Da
  • ChemSpider ID65417
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3aS,4R,9aR)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
(3aS,4R,9aR)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one [ACD/IUPAC Name]
(3aS,4R,9aR)-6-Hydroxy-4-(4-hydroxy-3-méthoxyphényl)-7-méthoxy-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-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-, (3aS,4R,9aR)- [ACD/Index Name]
(-)-α-Conidendrin
(-)-α-Conidendrin
(3AS,4R,9AR)-6-HYDROXY-4-(4-HYDROXY-3-METHOXYPHENYL)-7-METHOXY-1H,3H,3AH,4H,9H,9AH-NAPHTHO[2,3-C]FURAN-1-ONE
(3AS,4R,9AR)-6-HYDROXY-4-(4-HYDROXY-3-METHOXYPHENYL)-7-METHOXY-3H,3AH,4H,9H,9AH-NAPHTHO[2,3-C]FURAN-1-ONE
518-55-8 [RN]
conidendrin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-17106 [DBID]
NSC 4586 [DBID]
NSC 642786 [DBID]
NSC4586 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 601.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 218.1±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.58
ACD/KOC (pH 5.5): 270.84
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.48
ACD/KOC (pH 7.4): 269.37
Polar Surface Area: 85 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 267.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-013  (Modified Grain method)
    Subcooled liquid VP: 8.79E-011 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):  363.7
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.019E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -15.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3568
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5356
   Biowin6 (MITI Non-Linear Model):   0.2811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6449
 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):  1.17E-008 Pa (8.79E-011 mm Hg)
  Log Koa (Koawin est  ): 16.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  256 
       Octanol/air (Koa) model:  9.2E+003 
   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 = 127.9913 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 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    :  4.896E+004
      Log Koc:  4.690 

 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 = 0.375 (BCF = 2.374)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.739E+013  hours   (2.808E+012 days)
    Half-Life from Model Lake : 7.352E+014  hours   (3.063E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.91e-006       2.01         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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