ChemSpider 2D Image | Ethyl 2,3,4,6-tetra-O-allyl-1-C-2-furyl-1-thio-alpha-D-mannopyranoside | C24H34O6S

Ethyl 2,3,4,6-tetra-O-allyl-1-C-2-furyl-1-thio-α-D-mannopyranoside

  • Molecular FormulaC24H34O6S
  • Average mass450.588 Da
  • Monoisotopic mass450.207611 Da
  • ChemSpider ID8893739

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2,3,4,6-Tétra-O-allyl-1-C-2-furyl-1-thio-α-D-mannopyranoside d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2,3,4,6-tetra-O-allyl-1-C-2-furyl-1-thio-α-D-mannopyranoside [ACD/IUPAC Name]
Ethyl-2,3,4,6-tetra-O-allyl-1-C-2-furyl-1-thio-α-D-mannopyranosid [German] [ACD/IUPAC Name]
α-D-manno-Deca-1,3-dien-5-ulopyranoside, ethyl 1,4-anhydro-2,3-dideoxy-6,7,8,10-tetra-O--2-propen-1-yl-5-thio- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 272.7±30.1 °C
Index of Refraction: 1.527
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 5.93
ACD/BCF (pH 5.5): 18962.85
ACD/KOC (pH 5.5): 40152.23
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18962.85
ACD/KOC (pH 7.4): 40152.23
Polar Surface Area: 85 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 408.3±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-007 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):  0.1445
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.714E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -12.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3877
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9479  (months      )
   Biowin4 (Primary Survey Model) :   2.9955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1078
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7188
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 17.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  3.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 338.0330 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.782 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.800000 E-17 cm3/molecule-sec
      Half-Life =     0.239 Days (at 7E11 mol/cm3)
      Half-Life =      5.730 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.6
      Log Koc:  2.372 

 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 = 2.915 (BCF = 822.5)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+011  hours   (5.468E+009 days)
    Half-Life from Model Lake : 1.432E+012  hours   (5.965E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       4.71e-007       0.67         1000       
   Water     7.17            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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