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Search term: IQNAZLAEUADOBP (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (1R)-5,6-Di-O-acetyl-1,4-anhydro-2,3-dideoxy-1-[(2R)-1,2-diacetoxy-2-propanyl]-4-methyl-D-erythro-hexitol | C18H28O9

(1R)-5,6-Di-O-acetyl-1,4-anhydro-2,3-dideoxy-1-[(2R)-1,2-diacetoxy-2-propanyl]-4-methyl-D-erythro-hexitol

  • Molecular FormulaC18H28O9
  • Average mass388.409 Da
  • Monoisotopic mass388.173340 Da
  • ChemSpider ID9969306
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R)-5,6-Di-O-acetyl-1,4-anhydro-2,3-dideoxy-1-[(2R)-1,2-diacetoxy-2-propanyl]-4-methyl-D-erythro-hexitol [ACD/IUPAC Name]
(1R)-5,6-Di-O-acetyl-1,4-anhydro-2,3-didesoxy-1-[(2R)-1,2-diacetoxy-2-propanyl]-4-methyl-D-erythro-hexitol [German] [ACD/IUPAC Name]
(1R)-5,6-Di-O-acétyl-1,4-anhydro-2,3-didésoxy-1-[(2R)-1,2-diacétoxy-2-propanyl]-4-méthyl-D-érythro-hexitol [French] [ACD/IUPAC Name]
D-allo-Octitol, 2-C-[(acetyloxy)methyl]-3,6-anhydro-1,4,5-trideoxy-6-C-methyl-, triacetate [ACD/Index 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: 446.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 191.7±24.6 °C
Index of Refraction: 1.468
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.84
ACD/KOC (pH 5.5): 165.67
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.84
ACD/KOC (pH 7.4): 165.67
Polar Surface Area: 114 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 329.5±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.46E-005 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):  133.6
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3475.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-014  atm-m3/mole
   Group Method:   4.99E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.454E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -12.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5441
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4687  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8866  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1708
   Biowin6 (MITI Non-Linear Model):   0.9529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1941
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 13.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  19.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7869 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2099
      Log Koc:  3.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.521E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.785  days   
  Kb Half-Life at pH 7:     227.845  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.591 (BCF = 3.899)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.797E+010  hours   (3.249E+009 days)
    Half-Life from Model Lake : 8.505E+011  hours   (3.544E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.69e-007       7.83         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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