ChemSpider 2D Image | CU8439800 | C7H6O4

CU8439800

  • Molecular FormulaC7H6O4
  • Average mass154.120 Da
  • Monoisotopic mass154.026611 Da
  • ChemSpider ID67616

More details:






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

2,3,4-Trihydroxybenzaldehyd [German] [ACD/IUPAC Name]
2,3,4-Trihydroxybenzaldehyde [ACD/IUPAC Name]
2,3,4-Trihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
2144-08-3 [RN]
218-404-2 [EINECS]
Benzaldehyde, 2,3,4-trihydroxy- [ACD/Index Name]
CU8439800
Pyrogallol-4-carboxaldehyde
[2144-08-3]
03.08.2144
More...

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

MFCD00003325 [DBID]
260843_ALDRICH [DBID]
91935_FLUKA [DBID]
BRN 2328658 [DBID]
CCRIS 4693 [DBID]
NSC 22595 [DBID]
NSC22595 [DBID]
ZINC01595754 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-06933] , [NC-45076]
    • Safety:

      20/21/22 Novochemy [NC-06933] , [NC-45076]
      20/21/36/37/39 Novochemy [NC-06933] , [NC-45076]
      26-37 Alfa Aesar A13745
      36/37/38 Alfa Aesar A13745
      GHS07 Biosynth W-107553
      GHS07; GHS09 Novochemy [NC-06933] , [NC-45076]
      H304; H403 Novochemy [NC-06933]
      H315; H319; H335 Biosynth W-107553
      H315-H319-H335 Alfa Aesar A13745
      H332; H403 Novochemy [NC-45076]
      Irritant/Air Sensitive SynQuest 2615-1-37
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45076]
      P261; P305+P351+P338 Biosynth W-107553
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13745
      P332+P313; P305+P351+P338 Novochemy [NC-06933]
      R22 Novochemy [NC-06933]
      R52/1489 Novochemy [NC-45076]
      Warning Alfa Aesar A13745
      Warning Biosynth W-107553
      Warning Novochemy [NC-06933] , [NC-45076]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13745
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 301.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 150.6±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: 1.25
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.46
ACD/KOC (pH 5.5): 116.76
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 48.39
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) =  1.47

 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):  1.49E-006  (Modified Grain method)
    MP  (exp database):  159-161 deg C
    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):  1.541e+004
       log Kow used: 1.47 (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 :   1.90E-014  atm-m3/mole
   Group Method:   5.23E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.961E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -12.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.580
      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  ): 13.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000641 
       Octanol/air (Koa) model:  9.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.4378 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 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    :  147.7
      Log Koc:  2.169 

 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 = 0.431 (BCF = 2.695)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.826E+010  hours   (1.594E+009 days)
    Half-Life from Model Lake : 4.173E+011  hours   (1.739E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4.25e-007       1.75         1000       
   Water     29.5            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 649 hr




                    

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