ChemSpider 2D Image | Methyl 6-deoxy-2,3-O-isopropylidene-alpha-L-mannopyranoside | C10H18O5

Methyl 6-deoxy-2,3-O-isopropylidene-α-L-mannopyranoside

  • Molecular FormulaC10H18O5
  • Average mass218.247 Da
  • Monoisotopic mass218.115417 Da
  • ChemSpider ID9064631

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

14133-63-2 [RN]
6-Désoxy-2,3-O-isopropylidène-α-L-mannopyranoside de méthyle [French] [ACD/IUPAC Name]
Methyl 6-deoxy-2,3-O-isopropylidene-α-L-mannopyranoside [ACD/IUPAC Name]
Methyl-6-desoxy-2,3-O-isopropyliden-α-L-mannopyranosid [German] [ACD/IUPAC Name]
α-L-Mannopyranoside, methyl 6-deoxy-2,3-O-(1-methylethylidene)- [ACD/Index Name]
(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
(3aR,4R,6S,7S,7aR)-4-Methoxy-2,2,6-trimethyltetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-7-ol
14133-35-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 320.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±6.0 kJ/mol
    Flash Point: 147.4±27.9 °C
    Index of Refraction: 1.488
    Molar Refractivity: 52.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 1.14
    ACD/BCF (pH 5.5): 4.36
    ACD/KOC (pH 5.5): 99.93
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 4.36
    ACD/KOC (pH 7.4): 99.93
    Polar Surface Area: 57 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 38.9±5.0 dyne/cm
    Molar Volume: 182.6±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) =  0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  6.592e+004
       log Kow used: 0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5664e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.28  (KowWin est)
  Log Kaw used:  -11.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7710
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3613
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5154
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 12.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5675 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00728 (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]:
    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: 0.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.379E+010  hours   (1.408E+009 days)
    Half-Life from Model Lake : 3.686E+011  hours   (1.536E+010 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       3.55e-007       4.38         1000       
   Water     45.2            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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