ChemSpider 2D Image | (+)-Eudesmin | C22H26O6

(+)-Eudesmin

  • Molecular FormulaC22H26O6
  • Average mass386.438 Da
  • Monoisotopic mass386.172943 Da
  • ChemSpider ID65896
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(+)-Eudesmin
(1S,3aR,4S,6aR)-1,4-bis(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan
(1S,3aR,4S,6aR)-1,4-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan [ACD/IUPAC Name]
(1S,3aR,4S,6aR)-1,4-Bis(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan [German] [ACD/IUPAC Name]
(1S,3aR,4S,6aR)-1,4-Bis(3,4-diméthoxyphényl)tétrahydro-1H,3H-furo[3,4-c]furane [French] [ACD/IUPAC Name]
(7S,7’S,8R,8’R)-eudesmin
1H,3H-Furo[3,4-c]furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-, (1S,3aR,4S,6aR)- [ACD/Index Name]
(1S,3aR,4S,6aR)-1,4-bis(3,4-dimethoxyphenyl)hexahydrofuro[3,4-c]furan
(1S,3aR,4S,6aR)-1,4-Bis-(3,4-dimethoxy-phenyl)-tetrahydro-furo[3,4-c]furan
(3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C10561 [DBID]
NSC 35476 [DBID]
ZINC01668160 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 517.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 209.8±30.0 °C
Index of Refraction: 1.547
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.77
ACD/KOC (pH 5.5): 1076.17
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.77
ACD/KOC (pH 7.4): 1076.17
Polar Surface Area: 55 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 329.4±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.24E-007 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):  21.51
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.456E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -11.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3965
   Biowin2 (Non-Linear Model)     :   0.4147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0953  (months      )
   Biowin4 (Primary Survey Model) :   3.5792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4421
   Biowin6 (MITI Non-Linear Model):   0.1175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0478
 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):  2.99E-005 Pa (2.24E-007 mm Hg)
  Log Koa (Koawin est  ): 14.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  54.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.784 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.5964 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.23E+004
      Log Koc:  4.090 

 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 = 1.317 (BCF = 20.75)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.497E+010  hours   (1.04E+009 days)
    Half-Life from Model Lake : 2.724E+011  hours   (1.135E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       1.55e-006       2.01         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr




                    

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