ChemSpider 2D Image | Protocatechuic aldehyde | C7H6O3

Protocatechuic aldehyde

  • Molecular FormulaC7H6O3
  • Average mass138.121 Da
  • Monoisotopic mass138.031693 Da
  • ChemSpider ID8438

More details:



Featured data source



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

1,2-dihydroxy-4-formylbenzene
139-85-5 [RN]
3,4-Dihydroxybenzaldehyd [German] [ACD/IUPAC Name]
3,4-Dihydroxybenzaldehyde [ACD/IUPAC Name]
3,4-Dihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
3,4-Dihydroxybenzyl aldehyde
4-formyl-1,2-benzenediol
4-formyl-1,2-dihydroxybenzene
Benzaldehyde, 3,4-dihydroxy- [ACD/Index Name]
Protocatechualdehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

37520_FLUKA [DBID]
419370_ALDRICH [DBID]
AIDS022744 [DBID]
AIDS-022744 [DBID]
AIDS108195 [DBID]
AIDS-108195 [DBID]
AR-360/40191185 [DBID]
D108405_ALDRICH [DBID]
MFCD00003370 [DBID]
MLS000069606 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      brown powder Oxford University Chemical Safety Data (No longer updated) More details
      Off white powder Novochemy [NC-30567]
      off-white powder Novochemy [NC-30567]
    • Stability:

      Stable. Incompatible with strong bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 205 mg kg-1, IVN-MUS LD50 56 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A11558
      36/37/38 Alfa Aesar A11558
      GHS07 Biosynth D-3480
      H315; H319; H335 Biosynth D-3480
      H315-H319-H335 Alfa Aesar A11558
      H319, H335, H315 LKT Labs [P7058]
      IRRITANT Matrix Scientific 074568
      Irritant/Air Sensitive SynQuest 2620-1-Y6, 67920
      Irritant/Air Sensitive/Store under Argon SynQuest 2620-1-Y6
      P261; P280; P302+P352; P304+P340; P305+P351+P338 Biosynth D-3480
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11558
      R36/37/38 LKT Labs [P7058]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A11558
      Warning Biosynth D-3480
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11558
      Xi LKT Labs [P7058]
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 295.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 146.7±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: 1.14
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.80
ACD/KOC (pH 5.5): 90.33
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.34
ACD/KOC (pH 7.4): 55.61
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) =  0.75
    Log Kow (Exper. database match) =  1.09
       Exper. Ref:  Jin,LJ et al. (1998)

 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):  2.34E-005  (Modified Grain method)
    MP  (exp database):  153 dec deg C
    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):  3.801e+004
       log Kow used: 1.09 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6310 mg/L (25 deg C)
        Exper. Ref:  JIN,LJ ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2297e+005 mg/L
    Wat Sol (Exper. database match) =  6310.00
       Exper. Ref:  JIN,LJ ET AL. (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-013  atm-m3/mole
   Group Method:   4.25E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.119E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (exp database)
  Log Kaw used:  -11.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.317
      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  ): 12.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  0.509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7955 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.457 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    :  87.49
      Log Koc:  1.942 

 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 = 0.139 (BCF = 1.378)
       log Kow used: 1.09 (expkow database)

 Volatilization from Water:
    Henry LC:  4.25E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.619E+009  hours   (6.746E+007 days)
    Half-Life from Model Lake : 1.766E+010  hours   (7.359E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.51e-006       8.91         1000       
   Water     33.8            360          1000       
   Soil      66.1            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 615 hr




                    

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