ChemSpider 2D Image | candelalide C | C28H42O5

candelalide C

  • Molecular FormulaC28H42O5
  • Average mass458.630 Da
  • Monoisotopic mass458.303223 Da
  • ChemSpider ID8799134
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

3-{[(3R,4aR,6aR,7R,10aR,10bS)-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-{[(3R,4aR,6aR,7R,10aR,10bS)-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-{[(3R,4aR,6aR,7R,10aR,10bS)-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-[[(3R,4aR,6aR,7R,10aR,10bS)-dodecahydro-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 C
3-{[(3R,4aR,6aR,7R,10aR,10bS)-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
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65573

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

Density: 1.1±0.1 g/cm3
Boiling Point: 583.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.0±6.0 kJ/mol
Flash Point: 185.9±23.6 °C
Index of Refraction: 1.542
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9686.63
ACD/KOC (pH 5.5): 24825.17
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9686.63
ACD/KOC (pH 7.4): 24825.17
Polar Surface Area: 65 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 409.0±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-013  (Modified Grain method)
    Subcooled liquid VP: 5.32E-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):  0.1336
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3659 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 :   8.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -10.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0578
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5008  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6743  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0945
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5706
 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):  7.09E-009 Pa (5.32E-011 mm Hg)
  Log Koa (Koawin est  ): 15.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  423 
       Octanol/air (Koa) model:  1.39E+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 = 220.1335 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 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    :  98.77
      Log Koc:  1.995 

 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 = 3.360 (BCF = 2290)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.56E+009  hours   (6.498E+007 days)
    Half-Life from Model Lake : 1.701E+010  hours   (7.089E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.00372         0.6          1000       
   Water     3.35            4.32e+003    1000       
   Soil      67.6            8.64e+003    1000       
   Sediment  29.1            3.89e+004    0          
     Persistence Time: 6.78e+003 hr




                    

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