ChemSpider 2D Image | Methyl 2,3-O-isopropylidene-beta-D-ribo-pentodialdo-1,4-furanoside | C9H14O5

Methyl 2,3-O-isopropylidene-β-D-ribo-pentodialdo-1,4-furanoside

  • Molecular FormulaC9H14O5
  • Average mass202.204 Da
  • Monoisotopic mass202.084122 Da
  • ChemSpider ID9074936

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2,3-O-Isopropylidène-β-D-ribo-pentodialdo-1,4-furanoside de méthyle [French] [ACD/IUPAC Name]
Methyl 2,3-O-isopropylidene-β-D-ribo-pentodialdo-1,4-furanoside [ACD/IUPAC Name]
β-D-ribo-Pentodialdo-1,4-furanoside, methyl 2,3-O-(1-methylethylidene)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 275.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 118.3±27.4 °C
Index of Refraction: 1.479
Molar Refractivity: 46.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.66
ACD/KOC (pH 5.5): 70.03
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.66
ACD/KOC (pH 7.4): 70.03
Polar Surface Area: 54 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 37.8±5.0 dyne/cm
Molar Volume: 165.3±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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00437  (Modified Grain method)
    Subcooled liquid VP: 0.0099 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):  4.388e+004
       log Kow used: -0.01 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.650E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -9.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6375
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6465
   Biowin6 (MITI Non-Linear Model):   0.2578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4855
 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):  1.32 Pa (0.0099 mm Hg)
  Log Koa (Koawin est  ): 9.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-006 
       Octanol/air (Koa) model:  0.00226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.21E-005 
       Mackay model           :  0.000182 
       Octanol/air (Koa) model:  0.153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7032 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000132 (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: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.215E+008  hours   (1.339E+007 days)
    Half-Life from Model Lake : 3.507E+009  hours   (1.461E+008 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       3.6e-005        3.91         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr

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