ChemSpider 2D Image | (2S)-1-Hydroxy-3-{[(2E)-2-methyl-2-butenoyl]oxy}-2-propanyl 3-methyl-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]pentanoate | C28H46O5

(2S)-1-Hydroxy-3-{[(2E)-2-methyl-2-butenoyl]oxy}-2-propanyl 3-methyl-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]pentanoate

  • Molecular FormulaC28H46O5
  • Average mass462.662 Da
  • Monoisotopic mass462.334534 Da
  • ChemSpider ID8202942

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2S)-1-Hydroxy-3-{[(2E)-2-methyl-2-butenoyl]oxy}-2-propanyl 3-methyl-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]pentanoate [ACD/IUPAC Name]
(2S)-1-Hydroxy-3-{[(2E)-2-methyl-2-butenoyl]oxy}-2-propanyl-3-methyl-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylendecahydro-1-naphthalinyl]pentanoat [German] [ACD/IUPAC Name]
1-Naphthalenepentanoic acid, decahydro-β,1,2,4a-tetramethyl-5-methylene-, (1S)-2-hydroxy-1-[[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]methyl]ethyl ester, (1R,2S,4aS,8aS)- [ACD/Index Name]
3-Méthyl-5-[(1R,2S,4aS,8aS)-1,2,4a-triméthyl-5-méthylènedécahydro-1-naphtalényl]pentanoate de (2S)-1-hydroxy-3-{[(2E)-2-méthyl-2-butenoyl]oxy}-2-propanyle [French] [ACD/IUPAC Name]
archidorin

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

Density: 1.0±0.1 g/cm3
Boiling Point: 525.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.0±6.0 kJ/mol
Flash Point: 158.7±14.4 °C
Index of Refraction: 1.506
Molar Refractivity: 132.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 9.34
ACD/LogD (pH 5.5): 7.84
ACD/BCF (pH 5.5): 534684.88
ACD/KOC (pH 5.5): 438271.94
ACD/LogD (pH 7.4): 7.84
ACD/BCF (pH 7.4): 534684.88
ACD/KOC (pH 7.4): 438271.94
Polar Surface Area: 73 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 444.1±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) =  8.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-011  (Modified Grain method)
    Subcooled liquid VP: 8.11E-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):  0.0005043
       log Kow used: 8.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.127E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.08  (KowWin est)
  Log Kaw used:  -7.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6665
   Biowin2 (Non-Linear Model)     :   0.9063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1929  (months      )
   Biowin4 (Primary Survey Model) :   3.4607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6098
   Biowin6 (MITI Non-Linear Model):   0.2567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7768
 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):  1.08E-007 Pa (8.11E-010 mm Hg)
  Log Koa (Koawin est  ): 15.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.7 
       Octanol/air (Koa) model:  740 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9145 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.166E+004
      Log Koc:  4.713 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.692E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.298  years  
  Kb Half-Life at pH 7:      12.979  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.330 (BCF = 2140)
       log Kow used: 8.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+006  hours   (5.371E+004 days)
    Half-Life from Model Lake : 1.406E+007  hours   (5.859E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0125          1.33         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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