ChemSpider 2D Image | 2,3:4,5-Di-O-isopropylidene-D-arabinose | C11H18O5

2,3:4,5-Di-O-isopropylidene-D-arabinose

  • Molecular FormulaC11H18O5
  • Average mass230.258 Da
  • Monoisotopic mass230.115417 Da
  • ChemSpider ID9141516

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(4R,4'R,5S)-2,2,2',2'-Tetramethyl-4,4'-bi-1,3-dioxolan-5-carbaldehyd [German] [ACD/IUPAC Name]
(4R,4'R,5S)-2,2,2',2'-Tetramethyl-4,4'-bi-1,3-dioxolane-5-carbaldehyde [ACD/IUPAC Name]
(4R,4'R,5S)-2,2,2',2'-Tétraméthyl-4,4'-bi-1,3-dioxolane-5-carbaldéhyde [French] [ACD/IUPAC Name]
13039-93-5 [RN]
2,3:4,5-Di-O-isopropylidene-D-arabinose
(4R,4'R,5S)-2,2,2',2'-Tetramethyl-[4,4'-bi(1,3-dioxolane)]-5-carbaldehyde
(4R,4'R,5S)-2,2,2',2'-Tetramethyl-4,4'-bi[1,3-dioxolane]-5-carbaldehyde
(4S)-2,2-Dimethyl-5?-[(4R)-2,2-dimethyl-1,3-dioxolane-4?-yl ]-1,3-dioxolane-4?-carbaldehyde
(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
2,3:4,5-Di-O-isopropylidene-D-arabinose, Min.
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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: 289.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 123.1±27.4 °C
Index of Refraction: 1.490
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.50
ACD/KOC (pH 5.5): 160.99
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.50
ACD/KOC (pH 7.4): 160.99
Polar Surface Area: 54 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 198.7±3.0 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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000601  (Modified Grain method)
    Subcooled liquid VP: 0.0021 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):  622
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0476e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.927E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -8.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8347
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2537  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6383
   Biowin6 (MITI Non-Linear Model):   0.2530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0588
 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):  0.28 Pa (0.0021 mm Hg)
  Log Koa (Koawin est  ): 10.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  0.0158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000387 
       Mackay model           :  0.000856 
       Octanol/air (Koa) model:  0.559 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.9254 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000622 (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 = 0.822 (BCF = 6.638)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.454E+007  hours   (1.023E+006 days)
    Half-Life from Model Lake : 2.677E+008  hours   (1.116E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.00035         3.13         1000       
   Water     23.4            900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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