ChemSpider 2D Image | Ethyl (3aS,4S,5S,6R,6aS)-6-hydroxy-2-oxo-5-(phenylsulfinyl)hexahydro-2H-cyclopenta[b]furan-4-carboxylate | C16H18O6S

Ethyl (3aS,4S,5S,6R,6aS)-6-hydroxy-2-oxo-5-(phenylsulfinyl)hexahydro-2H-cyclopenta[b]furan-4-carboxylate

  • Molecular FormulaC16H18O6S
  • Average mass338.375 Da
  • Monoisotopic mass338.082397 Da
  • ChemSpider ID9454175
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

(3aS,4S,5S,6R,6aS)-6-Hydroxy-2-oxo-5-(phénylsulfinyl)hexahydro-2H-cyclopenta[b]furane-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2H-Cyclopenta[b]furan-4-carboxylic acid, hexahydro-6-hydroxy-2-oxo-5-(phenylsulfinyl)-, ethyl ester, (3aS,4S,5S,6R,6aS)- [ACD/Index Name]
Ethyl (3aS,4S,5S,6R,6aS)-6-hydroxy-2-oxo-5-(phenylsulfinyl)hexahydro-2H-cyclopenta[b]furan-4-carboxylate [ACD/IUPAC Name]
Ethyl-(3aS,4S,5S,6R,6aS)-6-hydroxy-2-oxo-5-(phenylsulfinyl)hexahydro-2H-cyclopenta[b]furan-4-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 592.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 312.2±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.31
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.88
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.88
Polar Surface Area: 109 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 70.2±5.0 dyne/cm
Molar Volume: 233.6±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  1.058e+004
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2062e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.934E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -16.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2216
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9518  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7269
   Biowin6 (MITI Non-Linear Model):   0.3301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0772
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.49E-008 Pa (1.12E-010 mm Hg)
  Log Koa (Koawin est  ): 15.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  201 
       Octanol/air (Koa) model:  2.35E+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 =  87.6571 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 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    :  28.64
      Log Koc:  1.457 

 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: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.527E+014  hours   (2.72E+013 days)
    Half-Life from Model Lake : 7.121E+015  hours   (2.967E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.15e-007       2.93         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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