ChemSpider 2D Image | CANDELALIDE B | C28H42O6

CANDELALIDE B

  • Molecular FormulaC28H42O6
  • Average mass474.629 Da
  • Monoisotopic mass474.298126 Da
  • ChemSpider ID8918481

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

3-{[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,10b-dimethyl-8-methylendodecahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-on [German] [ACD/IUPAC Name]
3-{[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,10b-dimethyl-8-methylenedodecahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one [ACD/IUPAC Name]
3-{[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-Hydroxy-3-(2-hydroxy-2-propanyl)-6a,10b-diméthyl-8-méthylènedodécahydro-1H-benzo[f]chromén-7-yl]méthyl}-2-méthoxy-5,6-diméthyl-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 3-[[(2S,3R,4aR,6aR,7R,10aR,10bS)-dodecahydro-2-hydroxy-3-(1-hydroxy-1-methylethyl)-6a,10b-dimethyl-8-methylene-1H-naphtho[2,1-b]pyran-7-yl]methyl]-2-methoxy-5,6-dimethyl- [ACD/Index Name]
CANDELALIDE B
3-{[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidenedodecahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 199.4±25.0 °C
Index of Refraction: 1.554
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2060.24
ACD/KOC (pH 5.5): 8197.83
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2060.24
ACD/KOC (pH 7.4): 8197.83
Polar Surface Area: 85 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 406.8±5.0 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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-015  (Modified Grain method)
    Subcooled liquid VP: 1.11E-012 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):  0.03729
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.217 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.329E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -11.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9067
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6254  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7806  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0117
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2784
 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):  1.48E-010 Pa (1.11E-012 mm Hg)
  Log Koa (Koawin est  ): 17.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+004 
       Octanol/air (Koa) model:  3.31E+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 = 229.1331 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    22.243750 E-17 cm3/molecule-sec
      Half-Life =     0.052 Days (at 7E11 mol/cm3)
      Half-Life =      1.236 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = 3.308 (BCF = 2033)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.339E+010  hours   (1.808E+009 days)
    Half-Life from Model Lake : 4.733E+011  hours   (1.972E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.00403         0.588        1000       
   Water     3.61            4.32e+003    1000       
   Soil      68.7            8.64e+003    1000       
   Sediment  27.7            3.89e+004    0          
     Persistence Time: 6.43e+003 hr

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