ChemSpider 2D Image | 3-[(1S,2S,6S)-6-Isopropenyl-1,3-dimethyl-2-{2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylene-6-oxodecahydro-1-naphthalenyl]ethyl}-3-cyclohexen-1-yl]propanoic acid | C30H46O3

3-[(1S,2S,6S)-6-Isopropenyl-1,3-dimethyl-2-{2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylene-6-oxodecahydro-1-naphthalenyl]ethyl}-3-cyclohexen-1-yl]propanoic acid

  • Molecular FormulaC30H46O3
  • Average mass454.684 Da
  • Monoisotopic mass454.344696 Da
  • ChemSpider ID552735
  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

3-[(1S,2S,6S)-1,3-Dimethyl-6-(prop-1-en-2-yl)-2-{2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylene-6-oxodecahydronaphthalen-1-yl]ethyl}cyclohex-3-en-1-yl]propanoic acid
3-[(1S,2S,6S)-6-Isopropenyl-1,3-dimethyl-2-{2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylen-6-oxodecahydro-1-naphthalinyl]ethyl}-3-cyclohexen-1-yl]propansäure [German] [ACD/IUPAC Name]
3-[(1S,2S,6S)-6-Isopropenyl-1,3-dimethyl-2-{2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylene-6-oxodecahydro-1-naphthalenyl]ethyl}-3-cyclohexen-1-yl]propanoic acid [ACD/IUPAC Name]
3-Cyclohexene-1-propanoic acid, 2-[2-[(1S,4aR,8aR)-decahydro-5,5,8a-trimethyl-2-methylene-6-oxo-1-naphthalenyl]ethyl]-1,3-dimethyl-6-(1-methylethenyl)-, (1S,2S,6S)- [ACD/Index Name]
Acide 3-[(1S,2S,6S)-6-isopropényl-1,3-diméthyl-2-{2-[(1S,4aR,8aR)-5,5,8a-triméthyl-2-méthylène-6-oxodécahydro-1-naphtalényl]éthyl}-3-cyclohexén-1-yl]propanoïque [French] [ACD/IUPAC Name]
3-[(1S,2S,6S)-1,3-dimethyl-6-(prop-1-en-2-yl)-2-{2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxodecahydronaphthalen-1-yl]ethyl}cyclohex-3-en-1-yl]propanoic acid
Lansionic acid
rel-3-((1R,2R,6R)-6-isopropenyl-1,3-dimethyl-2-{2-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylene-6-oxodecahydronaphthalen-1-yl]ethyl}cyclohex-3-en-1-yl)propanoic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 559.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.0±6.0 kJ/mol
Flash Point: 306.2±26.6 °C
Index of Refraction: 1.526
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.78
ACD/LogD (pH 5.5): 7.00
ACD/BCF (pH 5.5): 77882.84
ACD/KOC (pH 5.5): 64125.70
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 1240.28
ACD/KOC (pH 7.4): 1021.20
Polar Surface Area: 54 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 441.1±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) =  10.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-011  (Modified Grain method)
    Subcooled liquid VP: 4.98E-009 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):  7.246e-006
       log Kow used: 10.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014197 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.857E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.16  (KowWin est)
  Log Kaw used:  -5.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0588
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9001  (months      )
   Biowin4 (Primary Survey Model) :   3.0947  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2406
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5551
 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):  6.64E-007 Pa (4.98E-009 mm Hg)
  Log Koa (Koawin est  ): 15.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.52 
       Octanol/air (Koa) model:  2.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.2925 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.400002 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.349 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.387E+005
      Log Koc:  5.731 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.114E+004  hours   (1297 days)
    Half-Life from Model Lake : 3.398E+005  hours   (1.416E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00395         0.395        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.7e+003 hr


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