ChemSpider 2D Image | [(2S,2'S,4a'S,5R,5'S,6'R,8a'S)-6'-Hydroxy-5,5'-bis(hydroxymethyl)-2',5',8a'-trimethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-5-yl]acetate | C20H33O6

[(2S,2'S,4a'S,5R,5'S,6'R,8a'S)-6'-Hydroxy-5,5'-bis(hydroxymethyl)-2',5',8a'-trimethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-5-yl]acetate

  • Molecular FormulaC20H33O6
  • Average mass369.473 Da
  • Monoisotopic mass369.228271 Da
  • ChemSpider ID1403554

  • Charge - Charge

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(2S,2'S,4a'S,5R,5'S,6'R,8a'S)-6'-Hydroxy-5,5'-bis(hydroxymethyl)-2',5',8a'-trimethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-5-yl]acetat [German] [ACD/IUPAC Name]
[(2S,2'S,4a'S,5R,5'S,6'R,8a'S)-6'-Hydroxy-5,5'-bis(hydroxymethyl)-2',5',8a'-trimethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-5-yl]acetate [ACD/IUPAC Name]
[(2S,2'S,4a'S,5R,5'S,6'R,8a'S)-6'-Hydroxy-5,5'-bis(hydroxyméthyl)-2',5',8a'-triméthyldécahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-5-yl]acétate [French] [ACD/IUPAC Name]
Spiro[furan-2(3H),1'(2'H)-naphthalene]-5-acetic acid, decahydro-6'-hydroxy-5,5'-bis(hydroxymethyl)-2',5',8'a-trimethyl-, ion(1-), (2S,2'S,4'aS,5R,5'S,6'R,8'aS)- [ACD/Index Name]

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

ZINC02133093 [DBID]

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

Density:
Boiling Point: 561.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.0±6.0 kJ/mol
Flash Point: 193.9±19.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.02
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-014  (Modified Grain method)
    Subcooled liquid VP: 4.25E-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):  116.4
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41902 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-016  atm-m3/mole
   Group Method:   1.44E-024  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -13.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0370
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8516
   Biowin6 (MITI Non-Linear Model):   0.4609
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9355
 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):  5.67E-010 Pa (4.25E-012 mm Hg)
  Log Koa (Koawin est  ): 16.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E+003 
       Octanol/air (Koa) model:  3.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3892 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.696E+012  hours   (1.123E+011 days)
    Half-Life from Model Lake : 2.941E+013  hours   (1.225E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.00109         4.9          1000       
   Water     17.8            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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