ChemSpider 2D Image | 7-{[(1R,2S,4aR,5S,6S,8aS)-6-Hydroxy-1,2,4a,5-tetramethyldecahydro-1-naphthalenyl]methoxy}-2H-chromen-2-one | C24H32O4

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

  • Molecular FormulaC24H32O4
  • Average mass384.509 Da
  • Monoisotopic mass384.230072 Da
  • ChemSpider ID166295

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2H-1-Benzopyran-2-one, 7-[[(1R,2S,4aR,5S,6S,8aS)-decahydro-6-hydroxy-1,2,4a,5-tetramethyl-1-naphthalenyl]methoxy]- [ACD/Index Name]
7-{[(1R,2S,4aR,5S,6S,8aS)-6-Hydroxy-1,2,4a,5-tétraméthyldécahydro-1-naphtalényl]méthoxy}-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-{[(1R,2S,4aR,5S,6S,8aS)-6-Hydroxy-1,2,4a,5-tetramethyldecahydro-1-naphthalenyl]methoxy}-2H-chromen-2-one [ACD/IUPAC Name]
7-{[(1R,2S,4aR,5S,6S,8aS)-6-Hydroxy-1,2,4a,5-tetramethyldecahydro-1-naphthalinyl]methoxy}-2H-chromen-2-on [German] [ACD/IUPAC Name]
2H-1-BENZOPYRAN-2-ONE,7-[[(1R,2S,4AR,5S,6S,8AS)-DECAHYDRO-6-HYDROXY-1,2,4A,5-TETRAMETHYL-1-NAPHTHALENYL]METHOXY]-,REL-
58939-88-1 [RN]
7-((Decahydro-7-hydroxy-1,4a,5,6-tetramethyl-1-naphthenyl)methoxy)-2H-1-benzopyran-2-one
7-[[(1R,2S,4aR,5S,6S,8aS)-6-hydroxy-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]methoxy]chromen-2-one
Kamolol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 176.7±22.2 °C
Index of Refraction: 1.542
Molar Refractivity: 108.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5946.55
ACD/KOC (pH 5.5): 17506.96
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5946.55
ACD/KOC (pH 7.4): 17506.96
Polar Surface Area: 56 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 345.7±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-012  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  3.053
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90089 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 :   8.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.751E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -6.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1822
   Biowin2 (Non-Linear Model)     :   0.0158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2167  (months      )
   Biowin4 (Primary Survey Model) :   3.3348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4205
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7672
 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):  2.16E-008 Pa (1.62E-010 mm Hg)
  Log Koa (Koawin est  ): 10.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  139 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.5647 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.782 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    :  2249
      Log Koc:  3.352 

 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 = 2.552 (BCF = 356.6)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.341E+005  hours   (5588 days)
    Half-Life from Model Lake : 1.463E+006  hours   (6.097E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0215          0.82         1000       
   Water     12.6            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  6.46            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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