ChemSpider 2D Image | 2-Hydroxy-4,6-dimethoxyisophthalaldehyde | C10H10O5

2-Hydroxy-4,6-dimethoxyisophthalaldehyde

  • Molecular FormulaC10H10O5
  • Average mass210.183 Da
  • Monoisotopic mass210.052826 Da
  • ChemSpider ID2053795

More details:

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

1,3-Benzenedicarboxaldehyde, 2-hydroxy-4,6-dimethoxy- [ACD/Index Name]
2-Hydroxy-4,6-diméthoxyisophtalaldéhyde [French] [ACD/IUPAC Name]
2-Hydroxy-4,6-dimethoxyisophthalaldehyd [German] [ACD/IUPAC Name]
2-Hydroxy-4,6-dimethoxyisophthalaldehyde [ACD/IUPAC Name]
[125666-65-1] [RN]
1,3-Benzenedicarboxaldehyde,2-hydroxy-4,6-dimethoxy-
125666-65-1 [RN]
2,6-Diformyl-3,5-dimethoxyphenol
2,6-Diformyl-3,5-dimethoxyphenol, 4,6-Dimethoxy-2-hydroxybenzene-1,3-dicarboxaldehyde
2,6-Diformyl-3,5-dimethoxyphenol; 4,6-Dimethoxy-2-hydroxybenzene-1,3-dicarboxaldehyde
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 376.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 150.8±21.4 °C
    Index of Refraction: 1.607
    Molar Refractivity: 55.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 16.25
    ACD/KOC (pH 5.5): 218.41
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.56
    Polar Surface Area: 73 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 159.2±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-006  (Modified Grain method)
    Subcooled liquid VP: 3.38E-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):  783.9
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-011  atm-m3/mole
   Group Method:   1.20E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -9.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5964
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7195  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1317  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3733
   Biowin6 (MITI Non-Linear Model):   0.9947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2634
 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):  0.00451 Pa (3.38E-005 mm Hg)
  Log Koa (Koawin est  ): 11.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  0.179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0506 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.5552 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.037 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.351 (BCF = 22.41)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.548E+007  hours   (2.312E+006 days)
    Half-Life from Model Lake : 6.052E+008  hours   (2.522E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000126        1.09         1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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