ChemSpider 2D Image | Pyrogallol | C6H6O3

Pyrogallol

  • Molecular FormulaC6H6O3
  • Average mass126.110 Da
  • Monoisotopic mass126.031693 Da
  • ChemSpider ID13835557

More details:



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

Pyrogallol [Wiki]
1,2,3-Benzenetriol [ACD/Index Name] [ACD/IUPAC Name]
1,2,3-Benzènetriol [French] [ACD/IUPAC Name]
1,2,3-Benzoltriol [German] [ACD/IUPAC Name]
1,2,3-Trihydroxybenzene
benzene-1,2,3-triol
Benzol-1,2,3-triol
gallol
1,2,3-Benzenetriol (ACD/Name 4.0)
1,2,3-Trihydroxybenzen
More...

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

16040_RIEDEL [DBID]
254002_SIAL [DBID]
83135_FLUKA [DBID]
AB-131/40221933 [DBID]
AI3-00709 [DBID]
AIDS002956 [DBID]
AIDS-002956 [DBID]
AIDS082397 [DBID]
AIDS-082397 [DBID]
BRN 0907431 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but decolourises in light. Combustible. Incompatible with strong oxidising agents,alkalies, metal oxides, ammonia, antipyrine, phenol, iodine, lime water,menthol, potassium permanganate, stron g bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 789 mg kg-1, IPR-MUS LD50 400 mg kg-1, ORL-RBT LD50 1600 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22-68-52/53 Alfa Aesar 44152, A13405
      36/37-61 Alfa Aesar 44152, A13405
      6.1 Alfa Aesar 44152, A13405
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar 44152, A13405
      GHS07; GHS08 Biosynth W-104009
      H302; H312; H332; H341; H412 Biosynth W-104009
      H341-H302-H312-H332-H412 Alfa Aesar 44152, A13405
      IRRITANT Matrix Scientific 076126
      Irritant SynQuest 2605-1-01, 78543
      P261-P280-P281-P304+P340-P405-P501a Alfa Aesar 44152, A13405
      P273; P280 Biosynth W-104009
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Harmful/Mutagenic/Air Sensitive/Light Sensitive/Store under Argon SynQuest 2605-1-01
      Warning Alfa Aesar 44152, A13405
      Warning Biosynth W-104009
      Xn Abblis Chemicals AB1002307
  • Gas Chromatography
    • Retention Index (Kovats):

      1342 (estimated with error: 70) NIST Spectra mainlib_352473, replib_229604, replib_221120
    • Retention Index (Normal Alkane):

      1329 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 87661; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 19, 2004, 287-292.) NIST Spectra nist ri
      1341 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 87661; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 19, 2004, 287-292.) NIST Spectra nist ri
    • Retention Index (Linear):

      1385.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 87661; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 309.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 164.3±16.9 °C
Index of Refraction: 1.677
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 41.94
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 41.17
Polar Surface Area: 61 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 78.7±3.0 dyne/cm
Molar Volume: 84.7±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    MP  (exp database):  133 deg C
    BP  (exp database):  309 deg C
    VP  (exp database):  4.79E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0056 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.331e+004
       log Kow used: 0.97 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.07e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2194e+005 mg/L
    Wat Sol (Exper. database match) =  507000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-015  atm-m3/mole
   Group Method:   9.96E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.642E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -12.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0349
   Biowin2 (Non-Linear Model)     :   0.9810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0896  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7849  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5543
   Biowin6 (MITI Non-Linear Model):   0.6705
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7920
 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):  0.747 Pa (0.0056 mm Hg)
  Log Koa (Koawin est  ): 13.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-006 
       Octanol/air (Koa) model:  9.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000145 
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4200 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.5
      Log Koc:  2.865 

 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: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.601E+010  hours   (2.751E+009 days)
    Half-Life from Model Lake : 7.201E+011  hours   (3.001E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.27e-007       1.28         1000       
   Water     34.8            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 608 hr




                    

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