ChemSpider 2D Image | (2S,4aR,5R,6S,8aS)-6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalenyl acetate | C26H34O6

(2S,4aR,5R,6S,8aS)-6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalenyl acetate

  • Molecular FormulaC26H34O6
  • Average mass442.545 Da
  • Monoisotopic mass442.235535 Da
  • ChemSpider ID10082710
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2S,4aR,5R,6S,8aS)-6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalenyl acetate [ACD/IUPAC Name]
(2S,4aR,5R,6S,8aS)-6-Hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalinyl-acetat [German] [ACD/IUPAC Name]
(2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydronaphthalen-2-yl acetate
2H-1-Benzopyran-2-one, 7-[[(1R,2S,4aS,6S,8aR)-6-(acetyloxy)decahydro-2-hydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]methoxy]- [ACD/Index Name]
Acétate de (2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tétraméthyl-5-{[(2-oxo-2H-chromén-7-yl)oxy]méthyl}décahydro-2-naphtalényle [French] [ACD/IUPAC Name]
(2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-(((2-oxo-2H-chromen-7-yl)oxy)methyl)decahydronaphthalen-2-yl acetate
[(2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
72028-36-5 [RN]
Acetic acid (2S,4aR,5R,6S,8aS)-6-hydroxy-1,1,4a,6-tetramethyl-5-(2-oxo-2H-chromen-7-yloxymethyl)-decahydro-naphthalen-2-yl ester

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

ZINC05222639 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 185.0±23.6 °C
    Index of Refraction: 1.572
    Molar Refractivity: 120.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2501.76
    ACD/KOC (pH 5.5): 9420.20
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2501.76
    ACD/KOC (pH 7.4): 9420.20
    Polar Surface Area: 82 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 50.4±5.0 dyne/cm
    Molar Volume: 364.8±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) =  3.73
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  539.87  (Adapted Stein & Brown method)
        Melting Pt (deg C):  231.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.72E-014  (Modified Grain method)
        Subcooled liquid VP: 1.11E-011 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):  3.529
           log Kow used: 3.73 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.6648 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Esters
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.04E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.109E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.73  (KowWin est)
      Log Kaw used:  -9.079  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.809
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0139
       Biowin2 (Non-Linear Model)     :   0.0238
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8566  (months      )
       Biowin4 (Primary Survey Model) :   3.1971  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4860
       Biowin6 (MITI Non-Linear Model):   0.0456
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1813
     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):  1.48E-009 Pa (1.11E-011 mm Hg)
      Log Koa (Koawin est  ): 12.809
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.03E+003 
           Octanol/air (Koa) model:  1.58 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.992 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 291.1987 E-12 cm3/molecule-sec
          Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.446 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     4.860000 E-17 cm3/molecule-sec
          Half-Life =     0.236 Days (at 7E11 mol/cm3)
          Half-Life =      5.659 Hrs
       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    :  879.3
          Log Koc:  2.944 
    
     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 = 2.169 (BCF = 147.7)
           log Kow used: 3.73 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.038E+007  hours   (2.516E+006 days)
        Half-Life from Model Lake : 6.587E+008  hours   (2.744E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              19.41  percent
        Total biodegradation:        0.24  percent
        Total sludge adsorption:    19.17  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       0.0211          0.763        1000       
       Water     13.8            1.44e+003    1000       
       Soil      84.1            2.88e+003    1000       
       Sediment  2.11            1.3e+004     0          
         Persistence Time: 1.66e+003 hr
    
    
    
    
                        

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