ChemSpider 2D Image | Gallaldehyde | C7H6O4

Gallaldehyde

  • Molecular FormulaC7H6O4
  • Average mass154.120 Da
  • Monoisotopic mass154.026611 Da
  • ChemSpider ID75475

More details:

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

13677-79-7 [RN]
237-168-1 [EINECS]
3,4,5-Trihydroxybenzaldehyd [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzaldehyde [ACD/IUPAC Name]
3,4,5-Trihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3,4,5-trihydroxy- [ACD/Index Name]
Gallaldehyde
Gallic aldehyde
MFCD00003371 [MDL number]
[13677-79-7] [RN]
More...

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

CCRIS 4693 [DBID]
NSC153692 [DBID]
ZINC01564659 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 355.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 182.9±23.0 °C
Index of Refraction: 1.734
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.26
ACD/KOC (pH 5.5): 62.18
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 32.36
Polar Surface Area: 78 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 90.6±3.0 dyne/cm
Molar Volume: 96.4±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-006  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  7.104e+004
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-017  atm-m3/mole
   Group Method:   5.23E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -15.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3062
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0500  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9411  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8741
   Biowin6 (MITI Non-Linear Model):   0.9259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0100
 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):  0.00468 Pa (3.51E-005 mm Hg)
  Log Koa (Koawin est  ): 15.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000641 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.2096 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0357 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.39E+013  hours   (5.791E+011 days)
    Half-Life from Model Lake : 1.516E+014  hours   (6.317E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.23e-009       1.19         1000       
   Water     36.6            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 595 hr

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