ChemSpider 2D Image | 6-Hydroxy-1,3-benzodioxole-5-carbaldehyde | C8H6O4

6-Hydroxy-1,3-benzodioxole-5-carbaldehyde

  • Molecular FormulaC8H6O4
  • Average mass166.131 Da
  • Monoisotopic mass166.026611 Da
  • ChemSpider ID5142778

More details:






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

1,3-Benzodioxole-5-carboxaldehyde, 6-hydroxy- [ACD/Index Name]
4720-68-7 [RN]
6-Hydroxy-1,3-benzodioxol-5-carbaldehyd [German] [ACD/IUPAC Name]
6-Hydroxy-1,3-benzodioxole-5-carbaldehyde [ACD/IUPAC Name]
6-Hydroxy-1,3-benzodioxole-5-carbaldéhyde [French] [ACD/IUPAC Name]
6-hydroxybenzo[d][1,3]dioxole-5-carbaldehyde
2-Hydroxy-4,5-methylenedioxybenzaldehyde
4,5-methylenedioxy-2-hydroxybenzaldehyde
6-hydroxy-1,3-dioxaindane-5-carbaldehyde
6-hydroxy-2H-1,3-benzodioxole-5-carbaldehyde
More...

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

KBio2_000834 [DBID]
KBio2_003402 [DBID]
KBio2_005970 [DBID]
KBioSS_000834 [DBID]
Spectrum_000354 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 296.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.8±3.0 kJ/mol
    Flash Point: 126.2±20.8 °C
    Index of Refraction: 1.664
    Molar Refractivity: 41.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.95
    ACD/KOC (pH 5.5): 124.62
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.29
    ACD/KOC (pH 7.4): 110.86
    Polar Surface Area: 56 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 72.2±3.0 dyne/cm
    Molar Volume: 110.7±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) =  2.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  304.31  (Adapted Stein & Brown method)
        Melting Pt (deg C):  94.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000108  (Modified Grain method)
        Subcooled liquid VP: 0.00051 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):  4170
           log Kow used: 2.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2087 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.04E-009  atm-m3/mole
       Group Method:   4.55E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  5.661E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.07  (KowWin est)
      Log Kaw used:  -7.079  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.149
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3327
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7945  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9986  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.1201
       Biowin6 (MITI Non-Linear Model):   0.9834
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0845
     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):  0.068 Pa (0.00051 mm Hg)
      Log Koa (Koawin est  ): 9.149
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.41E-005 
           Octanol/air (Koa) model:  0.000346 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00159 
           Mackay model           :  0.00352 
           Octanol/air (Koa) model:  0.0269 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 123.9042 E-12 cm3/molecule-sec
          Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.036 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.00255 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  16.83
          Log Koc:  1.226 
    
     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 = 0.893 (BCF = 7.817)
           log Kow used: 2.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.699E+005  hours   (1.541E+004 days)
        Half-Life from Model Lake : 4.036E+006  hours   (1.682E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.31  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.22  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       0.0332          2.07         1000       
       Water     23.3            360          1000       
       Soil      76.6            720          1000       
       Sediment  0.0891          3.24e+003    0          
         Persistence Time: 652 hr
    
    
    
    
                        

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