ChemSpider 2D Image | Ethyl (2S,6R)-6-[(1S,2S)-1,2-diacetoxy-3-(benzyloxy)propyl]-4,4-dimethoxytetrahydro-2H-pyran-2-carboxylate | C24H34O10

Ethyl (2S,6R)-6-[(1S,2S)-1,2-diacetoxy-3-(benzyloxy)propyl]-4,4-dimethoxytetrahydro-2H-pyran-2-carboxylate

  • Molecular FormulaC24H34O10
  • Average mass482.521 Da
  • Monoisotopic mass482.215210 Da
  • ChemSpider ID9039084

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,6R)-6-[(1S,2S)-1,2-Diacétoxy-3-(benzyloxy)propyl]-4,4-diméthoxytétrahydro-2H-pyrane-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (2S,6R)-6-[(1S,2S)-1,2-diacetoxy-3-(benzyloxy)propyl]-4,4-dimethoxytetrahydro-2H-pyran-2-carboxylate [ACD/IUPAC Name]
Ethyl-(2S,6R)-6-[(1S,2S)-1,2-diacetoxy-3-(benzyloxy)propyl]-4,4-dimethoxytetrahydro-2H-pyran-2-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 554.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 234.9±30.2 °C
Index of Refraction: 1.513
Molar Refractivity: 120.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 193.98
ACD/KOC (pH 5.5): 1510.72
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 193.98
ACD/KOC (pH 7.4): 1510.72
Polar Surface Area: 116 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 401.0±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    Subcooled liquid VP: 6.07E-008 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):  11.57
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  560.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.408E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -15.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4049
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6509  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4306
   Biowin6 (MITI Non-Linear Model):   0.0661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1166
 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):  8.09E-006 Pa (6.07E-008 mm Hg)
  Log Koa (Koawin est  ): 17.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  4.72E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8053 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.83
      Log Koc:  1.578 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.817E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.154  days   
  Kb Half-Life at pH 7:       1.209  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.016 (BCF = 10.38)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.954E+013  hours   (2.481E+012 days)
    Half-Life from Model Lake : 6.495E+014  hours   (2.706E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       3.66e-009       4.22         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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