ChemSpider 2D Image | (2R,2'R,4a'S,6'S,8a'S)-2',5',5',8a'-Tetramethyl-5-oxodecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-6'-yl acetate | C19H30O4

(2R,2'R,4a'S,6'S,8a'S)-2',5',5',8a'-Tetramethyl-5-oxodecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-6'-yl acetate

  • Molecular FormulaC19H30O4
  • Average mass322.439 Da
  • Monoisotopic mass322.214417 Da
  • ChemSpider ID9946322

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,2'R,4a'S,6'S,8a'S)-2',5',5',8a'-Tetramethyl-5-oxodecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-6'-yl acetate [ACD/IUPAC Name]
(2R,2'R,4a'S,6'S,8a'S)-2',5',5',8a'-Tetramethyl-5-oxodecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-6'-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2R,2'R,4a'S,6'S,8a'S)-2',5',5',8a'-tétraméthyl-5-oxodécahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-6'-yle [French] [ACD/IUPAC Name]
Spiro[furan-2(5H),1'(2'H)-naphthalen]-5-one, 6'-(acetyloxy)decahydro-2',5',5',8'a-tetramethyl-, (2R,2'R,4a'S,6'S,8a'S)- [ACD/Index Name]
(rel-3S,5S,8R,9R,10S)-3-acetoxy-14,15,16-trinor-13,9-labdanolide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL505801/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 427.6±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 208.0±25.2 °C
Index of Refraction: 1.507
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 577.25
ACD/KOC (pH 5.5): 3297.53
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 577.25
ACD/KOC (pH 7.4): 3297.53
Polar Surface Area: 53 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 294.1±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-007  (Modified Grain method)
    Subcooled liquid VP: 8E-006 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):  0.6658
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0004 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-006  atm-m3/mole
   Group Method:   2.94E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.129E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -4.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3906
   Biowin2 (Non-Linear Model)     :   0.8052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1307  (months      )
   Biowin4 (Primary Survey Model) :   3.3801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8009
   Biowin6 (MITI Non-Linear Model):   0.6069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8225
 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):  0.00107 Pa (8E-006 mm Hg)
  Log Koa (Koawin est  ): 8.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00281 
       Octanol/air (Koa) model:  0.00022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0922 
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.0173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7369 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4561
      Log Koc:  3.659 

 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 = 3.027 (BCF = 1064)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.576E+004  hours   (1490 days)
    Half-Life from Model Lake : 3.903E+005  hours   (1.626E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.0854          13.7         1000       
   Water     7.79            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  16.7            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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