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Search term: 9189198 (Found by CSID)
ChemSpider 2D Image | (1S,3aS,4S,6R)-1-(Hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxotetrahydro-2-furanyl]-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl acetate | C20H30O6

(1S,3aS,4S,6R)-1-(Hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxotetrahydro-2-furanyl]-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl acetate

  • Molecular FormulaC20H30O6
  • Average mass366.449 Da
  • Monoisotopic mass366.204254 Da
  • ChemSpider ID9189198

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3aS,4S,6R)-1-(Hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxotetrahydro-2-furanyl]-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl acetate [ACD/IUPAC Name]
(1S,3aS,4S,6R)-1-(Hydroxymethyl)-7-[(2S,4R)-4-hydroxy-5-oxotetrahydro-2-furanyl]-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl-acetat [German] [ACD/IUPAC Name]
2(3H)-Furanone, 5-[(3S,5R,7S,7aS)-7-(acetyloxy)-2,3,5,6,7,7a-hexahydro-3-(hydroxymethyl)-1,1,3,5-tetramethyl-1H-inden-4-yl]dihydro-3-hydroxy-, (3R,5S)- [ACD/Index Name]
Acétate de (1S,3aS,4S,6R)-1-(hydroxyméthyl)-7-[(2S,4R)-4-hydroxy-5-oxotétrahydro-2-furanyl]-1,3,3,6-tétraméthyl-2,3,3a,4,5,6-hexahydro-1H-indén-4-yle [French] [ACD/IUPAC Name]
4β-Acetoxytetrahydrobotryslactone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 504.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.1±6.0 kJ/mol
Flash Point: 172.6±23.6 °C
Index of Refraction: 1.546
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.52
ACD/KOC (pH 5.5): 281.18
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.52
ACD/KOC (pH 7.4): 281.18
Polar Surface Area: 93 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 298.8±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-013  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  99.2
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.621E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -6.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8710
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9398
   Biowin6 (MITI Non-Linear Model):   0.5582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2422
 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):  9.45E-009 Pa (7.09E-011 mm Hg)
  Log Koa (Koawin est  ): 8.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  317 
       Octanol/air (Koa) model:  3.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2950 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   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    :  22.21
      Log Koc:  1.346 

 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 = 0.829 (BCF = 6.744)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.405E+004  hours   (2669 days)
    Half-Life from Model Lake : 6.989E+005  hours   (2.912E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.0256          0.443        1000       
   Water     30.6            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 825 hr

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