ChemSpider 2D Image | allyl glucuronate | C9H14O7

allyl glucuronate

  • Molecular FormulaC9H14O7
  • Average mass234.203 Da
  • Monoisotopic mass234.073959 Da
  • ChemSpider ID16787390

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

698358-03-1 [RN]
Allyl D-glucuronate [ACD/IUPAC Name]
Allyl D-glucuronate (pyranose)
allyl glucuronate
Allyl-D-glucuronat [German] [ACD/IUPAC Name]
D-Glucuronate d'allyle [French] [ACD/IUPAC Name]
D-Glucuronic acid, 2-propen-1-yl ester [ACD/Index Name]
188717-04-6 [RN]
Allyl-D-glucuronate
D-Glucuronic acid, 2-propenyl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 493.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.6±6.0 kJ/mol
Flash Point: 196.6±22.2 °C
Index of Refraction: 1.537
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.13
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.13
Polar Surface Area: 124 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 164.5±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) =  -1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-009  (Modified Grain method)
    Subcooled liquid VP: 5.74E-008 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):  7.617e+005
       log Kow used: -1.66 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.66  (KowWin est)
  Log Kaw used:  -6.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7298
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4840  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4532  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2804
   Biowin6 (MITI Non-Linear Model):   0.9939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8036
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.65E-006 Pa (5.74E-008 mm Hg)
  Log Koa (Koawin est  ): 4.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  8.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  6.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8114 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.952 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.928E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.161  days   
  Kb Half-Life at pH 7:      41.608  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.565E+004  hours   (2319 days)
    Half-Life from Model Lake : 6.073E+005  hours   (2.53E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.387           2.29         1000       
   Water     42.1            208          1000       
   Soil      57.5            416          1000       
   Sediment  0.0728          1.87e+003    0          
     Persistence Time: 251 hr

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