ChemSpider 2D Image | methyl lansiolate | C31H50O3

methyl lansiolate

  • Molecular FormulaC31H50O3
  • Average mass470.727 Da
  • Monoisotopic mass470.376007 Da
  • ChemSpider ID10268046

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

3-[(1S,2S,6S)-2-{2-[(1S,4aR,6S,8aR)-6-Hydroxy-5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl]éthyl}-6-isopropényl-1,3-diméthyl-3-cyclohexén-1-yl]propanoate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-propanoic acid, 2-[2-[(1S,4aR,6S,8aR)-decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethyl]-1,3-dimethyl-6-(1-methylethenyl)-, methyl ester, (1S,2S,6S)- [ACD/Index Name]
87453-36-9 [RN]
Methyl (1S,2S,6S)-2-[2-[(1S,4aR,6S,8aR)-decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethyl]-1,3-dimethyl-6-(1-methylethenyl)-3-cyclohexene-1-propanoate
Methyl 3-[(1S,2S,6S)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]ethyl}-6-isopropenyl-1,3-dimethyl-3-cyclohexen-1-yl]propanoate [ACD/IUPAC Name]
methyl lansiolate
Methyl-3-[(1S,2S,6S)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl]ethyl}-6-isopropenyl-1,3-dimethyl-3-cyclohexen-1-yl]propanoat [German] [ACD/IUPAC Name]
methyl 3-[(1S,2S,6S)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,3-dimethyl-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 531.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.8±6.0 kJ/mol
Flash Point: 191.1±22.9 °C
Index of Refraction: 1.518
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 9.71
ACD/LogD (pH 5.5): 8.80
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1460021.00
ACD/LogD (pH 7.4): 8.80
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1460021.00
Polar Surface Area: 47 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 467.0±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) =  10.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-012  (Modified Grain method)
    Subcooled liquid VP: 1.9E-010 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):  3.05e-006
       log Kow used: 10.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8072e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.919E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.62  (KowWin est)
  Log Kaw used:  -4.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3046
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8227  (months      )
   Biowin4 (Primary Survey Model) :   3.0667  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4117
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0855
 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):  2.53E-008 Pa (1.9E-010 mm Hg)
  Log Koa (Koawin est  ): 14.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  204 
   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 = 224.8185 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.542E+006
      Log Koc:  6.188 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1035  hours   (43.12 days)
    Half-Life from Model Lake : 1.147E+004  hours   (478 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       0.00396         0.396        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

Click to predict properties on the Chemicalize site


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