ChemSpider 2D Image | 2,4-Dihydroxyisophthalaldehyde | C8H6O4

2,4-Dihydroxyisophthalaldehyde

  • Molecular FormulaC8H6O4
  • Average mass166.131 Da
  • Monoisotopic mass166.026611 Da
  • ChemSpider ID9825941

More details:

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

1,3-Benzenedicarboxaldehyde, 2,4-dihydroxy- [ACD/Index Name]
2,4-Dihydroxy-1,3-benzenedicarboxaldehyde
2,4-Dihydroxy-benzene-1,3-dicarb-; aldehyde
2,4-Dihydroxyisophtalaldéhyde [French] [ACD/IUPAC Name]
2,4-Dihydroxyisophthalaldehyd [German] [ACD/IUPAC Name]
2,4-Dihydroxyisophthalaldehyde [ACD/IUPAC Name]
3328-71-0 [RN]
2,4-dihydroxybenzene-1,3-dicarbaldehyde
2,4-Dihydroxy-benzene-1,3-dicarbaldehyde
2,4-dihydroxyisophthalic aldehyde
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 238.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 112.6±23.8 °C
    Index of Refraction: 1.725
    Molar Refractivity: 43.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 17.47
    ACD/KOC (pH 5.5): 230.13
    ACD/LogD (pH 7.4): 0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.89
    Polar Surface Area: 75 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 79.6±3.0 dyne/cm
    Molar Volume: 109.6±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-006  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  994.3
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.17e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-010  atm-m3/mole
   Group Method:   2.23E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.200E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -7.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4693
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9894  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0807  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1856
   Biowin6 (MITI Non-Linear Model):   0.9883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0518
 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):  0.00309 Pa (2.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00097 
       Octanol/air (Koa) model:  0.00661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0338 
       Mackay model           :  0.072 
       Octanol/air (Koa) model:  0.346 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8092 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18
      Log Koc:  1.255 

 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 = 1.454 (BCF = 28.47)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+006  hours   (5.478E+004 days)
    Half-Life from Model Lake : 1.434E+007  hours   (5.976E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.0102          2.68         1000       
   Water     17.7            360          1000       
   Soil      82.1            720          1000       
   Sediment  0.206           3.24e+003    0          
     Persistence Time: 749 hr

    Click to predict properties on the Chemicalize site


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