ChemSpider 2D Image | Coumarin, 7-[(decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthyl)methoxy]-, acetate | C26H32O5

Coumarin, 7-[(decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthyl)methoxy]-, acetate

  • Molecular FormulaC26H32O5
  • Average mass424.529 Da
  • Monoisotopic mass424.224976 Da
  • ChemSpider ID5368436

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,4aR,5S,8aS)-1,1,4a-Trimethyl-6-methylen-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalinyl-acetat [German] [ACD/IUPAC Name]
(2S,4aR,5S,8aS)-1,1,4a-Trimethyl-6-methylene-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}decahydro-2-naphthalenyl acetate [ACD/IUPAC Name]
14348-18-6 [RN]
2H-1-Benzopyran-2-one, 7-[[(1S,4aS,6S,8aR)-6-(acetyloxy)decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methoxy]- [ACD/Index Name]
Acétate de (2S,4aR,5S,8aS)-1,1,4a-triméthyl-6-méthylène-5-{[(2-oxo-2H-chromén-7-yl)oxy]méthyl}décahydro-2-naphtalényle [French] [ACD/IUPAC Name]
Coumarin, 7-[(decahydro-6-hydroxy-5,5,8a-trimethyl-2-methylene-1-naphthyl)methoxy]-, acetate
(2S,4aR,5S,8aS)-1,1,4a-trimethyl-6-methylene-5-(((2-oxo-2H-chromen-7-yl)oxy)methyl)decahydronaphthalen-2-yl acetate
[(2S,4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate

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

ZINC04028158 [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: 537.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.5±3.0 kJ/mol
    Flash Point: 230.1±30.2 °C
    Index of Refraction: 1.566
    Molar Refractivity: 118.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.44
    ACD/LogD (pH 5.5): 5.97
    ACD/BCF (pH 5.5): 20410.50
    ACD/KOC (pH 5.5): 42323.28
    ACD/LogD (pH 7.4): 5.97
    ACD/BCF (pH 7.4): 20410.50
    ACD/KOC (pH 7.4): 42323.28
    Polar Surface Area: 62 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 46.1±5.0 dyne/cm
    Molar Volume: 362.2±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-008 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):  0.07472
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045417 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 :   4.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.747E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -4.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1786
   Biowin2 (Non-Linear Model)     :   0.1497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1085  (months      )
   Biowin4 (Primary Survey Model) :   3.3765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4839
   Biowin6 (MITI Non-Linear Model):   0.0530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9146
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 9.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  0.00203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.14 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.3405 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.422 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.060000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.539 Hrs
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.957E+004
      Log Koc:  4.292 

 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 = 3.321 (BCF = 2095)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2464  hours   (102.7 days)
    Half-Life from Model Lake : 2.705E+004  hours   (1127 days)

 Removal In Wastewater Treatment:
    Total removal:              83.56  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.0129          0.69         1000       
   Water     7.29            1.44e+003    1000       
   Soil      57.1            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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