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Search term: 17626878 (Found by CSID)
ChemSpider 2D Image | elongatol A | C15H24O3

elongatol A

  • Molecular FormulaC15H24O3
  • Average mass252.349 Da
  • Monoisotopic mass252.172546 Da
  • ChemSpider ID17626878

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2S,3aS,7S,9S,9aS,9bR)-1,9,9a-Trimethyl-1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan-2,7-diol [ACD/IUPAC Name]
(1S,2S,3aS,7S,9S,9aS,9bR)-1,9,9a-Trimethyl-1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan-2,7-diol [German] [ACD/IUPAC Name]
(1S,2S,3aS,7S,9S,9aS,9bR)-1,9,9a-Triméthyl-1,2,3a,4,5,7,8,9,9a,9b-décahydronaphto[2,1-b]furane-2,7-diol [French] [ACD/IUPAC Name]
elongatol A
Naphtho[2,1-b]furan-2,7-diol, 1,2,3a,4,5,7,8,9,9a,9b-decahydro-1,9,9a-trimethyl-, (1S,2S,3aS,7S,9S,9aS,9bR)- [ACD/Index Name]
lemnal-1(10)-ene-2α,12α-diol
  • Miscellaneous

    • Chemical Class:

      A sesquiterpenoid that is 1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-<ital>b</ital>]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 7. Isolated from methylene chloride solubles of the Formosan soft coral <ital>Nephthea elongata</ital>, it exhibits cytotoxicity against selected cancer cells. ChEBI CHEBI:65837
      A sesquiterpenoid that is 1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 7. Isolated from ; methylene c hloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65837
      A sesquiterpenoid that is 1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 7. Isolated from methylene chl oride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. ChEBI CHEBI:65837

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.7±6.0 kJ/mol
Flash Point: 193.1±27.9 °C
Index of Refraction: 1.552
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.30
ACD/KOC (pH 5.5): 144.35
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.30
ACD/KOC (pH 7.4): 144.35
Polar Surface Area: 50 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 218.1±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  1175
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4946.6 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 :   5.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.476E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -7.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4136
   Biowin2 (Non-Linear Model)     :   0.0295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4940
   Biowin6 (MITI Non-Linear Model):   0.0802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0746
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 9.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  0.000378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.0293 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.1957 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.518 (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 = 0.464 (BCF = 2.91)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.81E+006  hours   (7.54E+004 days)
    Half-Life from Model Lake : 1.974E+007  hours   (8.225E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00933         1.17         1000       
   Water     33.6            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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