ChemSpider 2D Image | vedelianin | C29H36O6

vedelianin

  • Molecular FormulaC29H36O6
  • Average mass480.592 Da
  • Monoisotopic mass480.251190 Da
  • ChemSpider ID558681

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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(2S,3R,4aR,9aR)-7-{(E)-2-[3,5-Dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]vinyl}-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthen-2,3,5-triol [German] [ACD/IUPAC Name]
(2S,3R,4aR,9aR)-7-{(E)-2-[3,5-Dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]vinyl}-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3,5-triol [ACD/IUPAC Name]
(2S,3R,4aR,9aR)-7-{(E)-2-[3,5-Dihydroxy-4-(3-méthyl-2-butén-1-yl)phényl]vinyl}-1,1,4a-triméthyl-2,3,4,4a,9,9a-hexahydro-1H-xanthène-2,3,5-triol [French] [ACD/IUPAC Name]
(2S,3R,4aR,9aR)-7-{(E)-2-[3,5-dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]ethenyl}-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3,5-triol
(2S,3R,4aR,9aR)-7-{(E)-2-[3,5-Dihydroxy-4-(3-methylbut-2-en-1-yl)phenyl]vinyl}-1,1,4a-trimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene-2,3,5-triol
1H-Xanthene-2,3,5-triol, 7-[(E)-2-[3,5-dihydroxy-4-(3-methyl-2-buten-1-yl)phenyl]ethenyl]-2,3,4,4a,9,9a-hexahydro-1,1,4a-trimethyl-, (2S,3R,4aR,9aR)- [ACD/Index Name]
vedelianin
(+)-vedelianin
2α,3α-dihydroxy-7-(6'-isoprenyl-5',7'-dihydroxystyryl)1,1-dimethyl-2,3,4,4a,9,9a-hexahydro-1H-xanthene

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

Density: 1.3±0.1 g/cm3
Boiling Point: 681.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 366.2±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 140.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7745.04
ACD/KOC (pH 5.5): 21150.62
ACD/LogD (pH 7.4): 5.41
ACD/BCF (pH 7.4): 7596.92
ACD/KOC (pH 7.4): 20746.12
Polar Surface Area: 110 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 380.7±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-019  (Modified Grain method)
    Subcooled liquid VP: 5.79E-016 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):  0.011
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.427E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -20.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0570
   Biowin2 (Non-Linear Model)     :   0.7506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9941  (months      )
   Biowin4 (Primary Survey Model) :   3.1655  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1269
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3921
 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):  7.72E-014 Pa (5.79E-016 mm Hg)
  Log Koa (Koawin est  ): 26.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E+007 
       Octanol/air (Koa) model:  2.13E+014 
   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 = 382.0040 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 389.6040 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.160 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.767 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.599998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    68.199997 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    29.681 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    24.197 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  4.127E+005
      Log Koc:  5.616 

 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 = 4.275 (BCF = 1.883e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.581E+019  hours   (6.586E+017 days)
    Half-Life from Model Lake : 1.724E+020  hours   (7.185E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  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       6.03e-007       0.285        1000       
   Water     1.63            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  53.1            1.3e+004     0          
     Persistence Time: 5.81e+003 hr

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