ChemSpider 2D Image | Glycosal | C10H12O5

Glycosal

  • Molecular FormulaC10H12O5
  • Average mass212.199 Da
  • Monoisotopic mass212.068466 Da
  • ChemSpider ID3074551

More details:






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

2,3-dihydroxypropyl 2-hydroxybenzoate
2,3-Dihydroxypropyl salicylate [ACD/IUPAC Name]
2,3-Dihydroxypropylsalicylat [German] [ACD/IUPAC Name]
6170-45-2 [RN]
Benzoic acid, 2-hydroxy-, 2,3-dihydroxypropyl ester [ACD/Index Name]
Glycosal
Salicylate de 2,3-dihydroxypropyle [French] [ACD/IUPAC Name]
2-Hydroxybenzoic acid 2,3-dihydroxypropyl ester
2-Hydroxy-benzoic acid 2,3-dihydroxy-propyl ester
MFCD01082530 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 434.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 175.3±20.8 °C
    Index of Refraction: 1.592
    Molar Refractivity: 52.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 3.67
    ACD/KOC (pH 5.5): 88.19
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.02
    ACD/KOC (pH 7.4): 72.50
    Polar Surface Area: 87 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 154.2±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) =  0.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  370.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  130.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.46E-008  (Modified Grain method)
        Subcooled liquid VP: 6.28E-007 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):  2.057e+004
           log Kow used: 0.99 (estimated)
           no-melting pt equation used
         Water Sol (Exper. database match) =  1e+004 mg/L ( deg C)
            Exper. Ref:  BEILSTEIN
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.9445e+005 mg/L
        Wat Sol (Exper. database match) =  10000.00
           Exper. Ref:  BEILSTEIN
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Phenols
           Salicylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.07E-011  atm-m3/mole
       Group Method:   9.30E-019  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  7.411E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.99  (KowWin est)
      Log Kaw used:  -9.359  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.349
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2540
       Biowin2 (Non-Linear Model)     :   0.9993
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2468  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0691  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8921
       Biowin6 (MITI Non-Linear Model):   0.9297
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8586
     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):  8.37E-005 Pa (6.28E-007 mm Hg)
      Log Koa (Koawin est  ): 10.349
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0358 
           Octanol/air (Koa) model:  0.00548 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.564 
           Mackay model           :  0.741 
           Octanol/air (Koa) model:  0.305 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  27.3252 E-12 cm3/molecule-sec
          Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.697 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.653 (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 :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.971E+007  hours   (3.321E+006 days)
        Half-Life from Model Lake : 8.695E+008  hours   (3.623E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.89  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       0.000594        9.39         1000       
       Water     34.7            360          1000       
       Soil      65.3            720          1000       
       Sediment  0.0693          3.24e+003    0          
         Persistence Time: 609 hr
    
    
    
    
                        

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