ChemSpider 2D Image | Capsidiol | C15H24O2

Capsidiol

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID142224
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1r,3r,4s,4ar,6r)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol
(1R,3R,4S,4aR,6R)-6-Isopropényl-4,4a-diméthyl-1,2,3,4,4a,5,6,7-octahydro-1,3-naphtalènediol [French] [ACD/IUPAC Name]
(1R,3R,4S,4aR,6R)-6-Isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydro-1,3-naphthalenediol [ACD/IUPAC Name]
(1R,3R,4S,4aR,6R)-6-Isopropenyl-4,4a-dimethyl-1,2,3,4,4a,5,6,7-octahydro-1,3-naphthalindiol [German] [ACD/IUPAC Name]
1,3-Naphthalenediol, 1,2,3,4,4a,5,6,7-octahydro-4,4a-dimethyl-6-(1-methylethenyl)-, (1R,3R,4S,4aR,6R)- [ACD/Index Name]
1O869T5P54
37208-05-2 [RN]
Capsidiol
(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,3-diol; 1β,3α,4βH-eremophila-9,11-diene-1,3-diol
(1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09627 [DBID]
CHEBI:28283 [DBID]
  • Miscellaneous
    • Chemical Class:

      An eremophilane sesquiterpenoid that is (+)-5-<ital>epi</ital>-aristolochene bearing additional 1<stereo>beta</stereo>- and 3<stereo>alpha</stereo>-hydroxy substituents. ChEBI CHEBI:28283

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

Density: 1.1±0.1 g/cm3
Boiling Point: 365.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.8±6.0 kJ/mol
Flash Point: 168.0±22.5 °C
Index of Refraction: 1.532
Molar Refractivity: 69.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.73
ACD/KOC (pH 5.5): 1520.44
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.73
ACD/KOC (pH 7.4): 1520.44
Polar Surface Area: 40 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 39.5±5.0 dyne/cm
Molar Volume: 224.6±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-007  (Modified Grain method)
    Subcooled liquid VP: 3.72E-006 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):  22.26
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  402.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.746E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -4.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7686
   Biowin2 (Non-Linear Model)     :   0.5411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7847  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5276
   Biowin6 (MITI Non-Linear Model):   0.1744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1059
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000496 Pa (3.72E-006 mm Hg)
  Log Koa (Koawin est  ): 8.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00605 
       Octanol/air (Koa) model:  2.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  0.00221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.5198 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.02
      Log Koc:  1.764 

 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 = 2.096 (BCF = 124.8)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      976.8  hours   (40.7 days)
    Half-Life from Model Lake : 1.078E+004  hours   (449.4 days)

 Removal In Wastewater Treatment:
    Total removal:              16.38  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.104           1.04         1000       
   Water     24.3            360          1000       
   Soil      74.2            720          1000       
   Sediment  1.41            3.24e+003    0          
     Persistence Time: 468 hr




                    

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