ChemSpider 2D Image | 2,6-Dihydroxybenzaldehyde | C7H6O3

2,6-Dihydroxybenzaldehyde

  • Molecular FormulaC7H6O3
  • Average mass138.121 Da
  • Monoisotopic mass138.031693 Da
  • ChemSpider ID8461270

More details:

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

2,6-Dihydroxybenzaldehyd [German] [ACD/IUPAC Name]
2,6-Dihydroxybenzaldehyde [ACD/IUPAC Name]
2,6-Dihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
2081489 [Beilstein]
387-46-2 [RN]
Benzaldehyde, 2,6-dihydroxy- [ACD/Index Name]
VHR BQ FQ [WLN]
"2,6-DIHYDROXYBENZALDEHYDE"
"2,6-DIHYDROXYBENZALDEHYDE"|"2,6-DIHYDROXYBENZALDEHYDE"
[387-46-2] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 223.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.9±3.0 kJ/mol
    Flash Point: 103.2±18.3 °C
    Index of Refraction: 1.674
    Molar Refractivity: 36.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.41
    ACD/KOC (pH 5.5): 159.44
    ACD/LogD (pH 7.4): 1.33
    ACD/BCF (pH 7.4): 5.42
    ACD/KOC (pH 7.4): 102.80
    Polar Surface Area: 58 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 69.0±3.0 dyne/cm
    Molar Volume: 98.0±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000116  (Modified Grain method)
    Subcooled liquid VP: 0.000472 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):  3494
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2297e+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 :   2.30E-007  atm-m3/mole
   Group Method:   4.25E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.034E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -5.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1980
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0290  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8657
   Biowin6 (MITI Non-Linear Model):   0.9321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8338
 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):  0.0629 Pa (0.000472 mm Hg)
  Log Koa (Koawin est  ): 7.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  5.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.000417 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7438 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.31
      Log Koc:  1.951 

 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 = 1.074 (BCF = 11.86)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2993  hours   (124.7 days)
    Half-Life from Model Lake : 3.275E+004  hours   (1365 days)

 Removal In Wastewater Treatment:
    Total removal:               2.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.135           1.25         1000       
   Water     28.7            360          1000       
   Soil      71              720          1000       
   Sediment  0.148           3.24e+003    0          
     Persistence Time: 438 hr

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