ChemSpider 2D Image | (1S,3S,4aS,7S,8S,8aS)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalenyl 2,2-dimethylbutanoate | C25H42O5

(1S,3S,4aS,7S,8S,8aS)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalenyl 2,2-dimethylbutanoate

  • Molecular FormulaC25H42O5
  • Average mass422.598 Da
  • Monoisotopic mass422.303223 Da
  • ChemSpider ID8517667

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3S,4aS,7S,8S,8aS)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalenyl 2,2-dimethylbutanoate [ACD/IUPAC Name]
(1S,3S,4aS,7S,8S,8aS)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyldecahydro-1-naphthalinyl-2,2-dimethylbutanoat [German] [ACD/IUPAC Name]
2,2-Diméthylbutanoate de (1S,3S,4aS,7S,8S,8aS)-8-{2-[(2R,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-3,7-diméthyldécahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Butanoic acid, 2,2-dimethyl-, (1S,3S,4aS,7S,8S,8aS)-decahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester [ACD/Index Name]
[(1S,3S,4aS,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-dimethylbutanoate
87770-13-6 [RN]
CID 10342208

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

L 647318 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.3±6.0 kJ/mol
Flash Point: 173.8±18.1 °C
Index of Refraction: 1.510
Molar Refractivity: 116.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3952.63
ACD/KOC (pH 5.5): 13069.07
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3952.63
ACD/KOC (pH 7.4): 13069.06
Polar Surface Area: 73 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 390.7±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 7.92E-011 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):  0.1461
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.225E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -7.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8695
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6719  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7393
   Biowin6 (MITI Non-Linear Model):   0.1666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2540
 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):  1.06E-008 Pa (7.92E-011 mm Hg)
  Log Koa (Koawin est  ): 13.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  284 
       Octanol/air (Koa) model:  4.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7377 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.634 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    :  9643
      Log Koc:  3.984 

 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 = 3.529 (BCF = 3384)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.184E+006  hours   (1.327E+005 days)
    Half-Life from Model Lake : 3.474E+007  hours   (1.447E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.096           5.27         1000       
   Water     6.91            900          1000       
   Soil      49.7            1.8e+003     1000       
   Sediment  43.3            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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