ChemSpider 2D Image | Methyl (1S,4aR,5S,7aS)-5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-(alpha-L-talopyranosyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate | C19H26O12S

Methyl (1S,4aR,5S,7aS)-5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-(α-L-talopyranosyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC19H26O12S
  • Average mass478.467 Da
  • Monoisotopic mass478.114502 Da
  • ChemSpider ID552325
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1S,4aR,5S,7aS)-5-Hydroxy-7-({[(méthylsulfanyl)carbonyl]oxy}méthyl)-1-(α-L-talopyranosyloxy)-1,4a,5,7a-tétrahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(methylthio)carbonyl]oxy]methyl]-1-(α-L-talopyranosyloxy)-, methyl ester, (1S,4aR,5S,7aS)- [ACD/Index Name]
Methyl (1S,4aR,5S,7aS)-5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-(α-L-talopyranosyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,4aR,5S,7aS)-5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-(α-L-talopyranosyloxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
5-Hydroxy-7-methylsulfanylcarbonyloxymethyl-1-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-1,4a,5,7a-tetrahydro-cyclopenta[c]pyran-4-carboxylic acid methyl ester
cyclopenta[c]pyran-4-carboxylic acid, 1-(hexopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(methylthio)carbonyl]oxy]methyl]-, methyl ester, (1S,5S)-
methyl rel-(1R,5R)-1-(hexopyranosyloxy)-5-hydroxy-7-({[(methylthio)carbonyl]oxy}methyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Paederosidic acid methyl ester

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

Density: 1.6±0.1 g/cm3
Boiling Point: 711.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 118.8±6.0 kJ/mol
Flash Point: 383.9±35.7 °C
Index of Refraction: 1.634
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -1.72
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.34
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.34
Polar Surface Area: 207 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 80.1±5.0 dyne/cm
Molar Volume: 301.3±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) =  -2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-018  (Modified Grain method)
    Subcooled liquid VP: 9.18E-016 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):  1.45e+005
       log Kow used: -2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.468E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.54  (KowWin est)
  Log Kaw used:  -19.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4455
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0559  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0044  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6666
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0008
 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):  1.22E-013 Pa (9.18E-016 mm Hg)
  Log Koa (Koawin est  ): 17.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+007 
       Octanol/air (Koa) model:  6.65E+004 
   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 = 209.7203 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.687500 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.894 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.926E+018  hours   (2.052E+017 days)
    Half-Life from Model Lake : 5.373E+019  hours   (2.239E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.14e-005       0.387        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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