ChemSpider 2D Image | CU8440000 | C7H6O4

CU8440000

  • Molecular FormulaC7H6O4
  • Average mass154.120 Da
  • Monoisotopic mass154.026611 Da
  • ChemSpider ID61408

More details:






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

2,4,6-Trihydroxybenzaldehyd [German] [ACD/IUPAC Name]
2,4,6-Trihydroxybenzaldehyde [ACD/IUPAC Name]
2,4,6-Trihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
207-663-7 [EINECS]
487-70-7 [RN]
Benzaldehyde, 2,4,6-trihydroxy- [ACD/Index Name]
CU8440000
Formylphloroglucinol
Phloroglucinaldehyde
Phloroglucinolcarboxaldehyde
More...

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

MFCD00003329 [DBID]
NSC 38610 [DBID]
79340_FLUKA [DBID]
BRN 2254429 [DBID]
CCRIS 4693 [DBID]
NSC38610 [DBID]
T65404_ALDRICH [DBID]
ZINC01670802 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      195 °C (Decomposes, Literature) Indofine [026142]
      195 °C (Decomposes) Alfa Aesar
      195 °C (Decomposes) Alfa Aesar A19678
      195 °C (Decomposes, Literature) Indofine [026142] , [026142]
      195 °C (Decomposes) Parchem – fine & specialty chemicals 33878
      195 °C (Decomposes) Sigma-Aldrich ALDRICH-T65404
      196 °C Oakwood 209145
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-20660]
    • Safety:

      20/21/22 Novochemy [NC-20660]
      20/21/36/37/39 Novochemy [NC-20660]
      26-37 Alfa Aesar A19678
      36/37/38 Alfa Aesar A19678
      GHS07; GHS09 Novochemy [NC-20660]
      H304; H332; H403 Novochemy [NC-20660]
      H315-H319-H335 Alfa Aesar A19678
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A19678
      P332+P313; P305+P351+P338 Novochemy [NC-20660]
      R22 Novochemy [NC-20660]
      Warning Alfa Aesar A19678
      Warning Novochemy [NC-20660]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A19678
  • Gas Chromatography

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

Density: 1.6±0.1 g/cm3
Boiling Point: 319.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 161.0±18.8 °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: 1.37
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.17
ACD/KOC (pH 5.5): 127.19
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.03
ACD/KOC (pH 7.4): 41.82
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) =  1.82

 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):  5.73E-007  (Modified Grain method)
    MP  (exp database):  195 dec 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):  7665
       log Kow used: 1.82 (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 :   2.40E-011  atm-m3/mole
   Group Method:   5.23E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -9.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.828
      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  ): 10.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000641 
       Octanol/air (Koa) model:  0.0165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0488 
       Octanol/air (Koa) model:  0.569 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.2980 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 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 = 0.704 (BCF = 5.06)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.029E+007  hours   (1.262E+006 days)
    Half-Life from Model Lake : 3.304E+008  hours   (1.377E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000552        1.18         1000       
   Water     25              360          1000       
   Soil      75              720          1000       
   Sediment  0.074           3.24e+003    0          
     Persistence Time: 687 hr




                    

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