ChemSpider 2D Image | 7-{[(1R,2S,4aS,6S,8aR)-2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]methoxy}-2H-chromen-2-one | C24H32O5

7-{[(1R,2S,4aS,6S,8aR)-2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]methoxy}-2H-chromen-2-one

  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID10047553
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

28699-16-3 [RN]
2H-1-Benzopyran-2-one, 7-[[(1R,2S,4aS,6S,8aR)-decahydro-2,6-dihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]methoxy]- [ACD/Index Name]
7-[[(1R,2S,4aS,6S,8aR)-Decahydro-2,6-dihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]methoxy]-2H-1-benzopyran-2-one
7-{[(1R,2S,4aS,6S,8aR)-2,6-Dihydroxy-2,5,5,8a-tétraméthyldécahydro-1-naphtalényl]méthoxy}-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-{[(1R,2S,4aS,6S,8aR)-2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalenyl]methoxy}-2H-chromen-2-one [ACD/IUPAC Name]
7-{[(1R,2S,4aS,6S,8aR)-2,6-Dihydroxy-2,5,5,8a-tetramethyldecahydro-1-naphthalinyl]methoxy}-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-{[(1R,2S,4aS,6S,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyldecahydronaphthalen-1-yl]methoxy}-2H-chromen-2-one
7-((1R,2S,4aS,6S,8aR)-2,6-Dihydroxy-2,5,5,8a-tetramethyl-decahydro-naphthalen-1-ylmethoxy)-chromen-2-one
7-[[(1R,2S,4aS,6S,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one

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

ZINC04027519 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 560.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 189.1±23.6 °C
    Index of Refraction: 1.560
    Molar Refractivity: 110.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 557.77
    ACD/KOC (pH 5.5): 3217.48
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 557.77
    ACD/KOC (pH 7.4): 3217.48
    Polar Surface Area: 76 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 341.1±3.0 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) =  3.13
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  530.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  226.70  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.49E-014  (Modified Grain method)
        Subcooled liquid VP: 6.54E-012 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):  6.484
           log Kow used: 3.13 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  33.48 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.13E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.649E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.13  (KowWin est)
      Log Kaw used:  -7.893  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.023
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0094
       Biowin2 (Non-Linear Model)     :   0.0023
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9692  (months      )
       Biowin4 (Primary Survey Model) :   3.1582  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4280
       Biowin6 (MITI Non-Linear Model):   0.0359
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1409
     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):  8.72E-010 Pa (6.54E-012 mm Hg)
      Log Koa (Koawin est  ): 11.023
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  3.44E+003 
           Octanol/air (Koa) model:  0.0259 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.674 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 296.8731 E-12 cm3/molecule-sec
          Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    25.941 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    :  98.32
          Log Koc:  1.993 
    
     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 = 1.708 (BCF = 51.08)
           log Kow used: 3.13 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.744E+006  hours   (1.56E+005 days)
        Half-Life from Model Lake : 4.084E+007  hours   (1.702E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.96  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.83  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       0.022           0.75         1000       
       Water     15.4            1.44e+003    1000       
       Soil      84.1            2.88e+003    1000       
       Sediment  0.526           1.3e+004     0          
         Persistence Time: 1.57e+003 hr
    
    
    
    
                        

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