ChemSpider 2D Image | 3,6-Dihydroxy-4,5-dimethylphthalaldehyde | C10H10O4

3,6-Dihydroxy-4,5-dimethylphthalaldehyde

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID2338548

More details:






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

1,2-Benzenedicarboxaldehyde, 3,6-dihydroxy-4,5-dimethyl- [ACD/Index Name]
3,6-dihydroxy-4,5-dimethylbenzene-1,2-dicarbaldehyde
3,6-Dihydroxy-4,5-diméthylphtalaldéhyde [French] [ACD/IUPAC Name]
3,6-Dihydroxy-4,5-dimethylphthalaldehyd [German] [ACD/IUPAC Name]
3,6-Dihydroxy-4,5-dimethylphthalaldehyde [ACD/IUPAC Name]
4,5-Dimethyl-3,6-dihydroxyphthalaldehyde
3,6-Dhdp
3,6-Dihydroxy-4,5-dimethyl-benzene-1,2-dicarbaldehyde
52643-54-6 [RN]
MFCD18970264

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

Density: 1.4±0.1 g/cm3
Boiling Point: 317.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 160.2±24.4 °C
Index of Refraction: 1.671
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.90
ACD/KOC (pH 5.5): 357.34
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.33
ACD/KOC (pH 7.4): 321.91
Polar Surface Area: 75 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 142.2±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-007  (Modified Grain method)
    Subcooled liquid VP: 5.27E-006 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):  388.9
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-010  atm-m3/mole
   Group Method:   2.56E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -7.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5653
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7777  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9032  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1686
   Biowin6 (MITI Non-Linear Model):   0.9820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4991
 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):  0.000703 Pa (5.27E-006 mm Hg)
  Log Koa (Koawin est  ): 10.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00427 
       Octanol/air (Koa) model:  0.0113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.134 
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  0.475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5722 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.23
      Log Koc:  1.701 

 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 = 1.699 (BCF = 50)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.166E+006  hours   (4.856E+004 days)
    Half-Life from Model Lake : 1.272E+007  hours   (5.298E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.0141          5.51         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.354           3.24e+003    0          
     Persistence Time: 763 hr




                    

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