ChemSpider 2D Image | Hydroquinone | C6H6O2

Hydroquinone

  • Molecular FormulaC6H6O2
  • Average mass110.111 Da
  • Monoisotopic mass110.036781 Da
  • ChemSpider ID764

More details:



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

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1,4-Benzoquinol
1,4-Dihydroxy-benzeen [Dutch]
1,4-Dihydroxybenzen
1,4-Dihydroxybenzen [Czech]
1,4-dihydroxybenzene
1,4-Dihydroxy-benzol [German]
1,4-Diidrobenzene [Italian]
123-31-9 [RN]
4-hydroxyphenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-00072 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light-tan, light-gray, or colorless crystals. NIOSH MX3500000
    • Safety:

      22-40-41-43-50-68 LKT Labs [H9618]
      22-40-41-43-68-50 Alfa Aesar A11411
      26-36/37/39-61 Alfa Aesar A11411
      9 Alfa Aesar A11411
      Danger Alfa Aesar A11411
      H302 H351 H318 H317 H341 H400 LKT Labs [H9618]
      H318-H341-H351-H400-H302-H317 Alfa Aesar A11411
      N, Muta., Carc., Xn, Xi LKT Labs [H9618]
      P280-P273-P305+P351+P338 Alfa Aesar A11411
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A11411
      Xn,N Abblis Chemicals AB1002199
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush Breathing: Respiratory support Swallow: Medical attention immediately NIOSH MX3500000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH MX3500000
    • Symptoms:

      Irritation eyes: conjunctivitis; keratitis (inflammation of the cornea); central nervous system excitement; colored urine, nausea, dizziness, suffocation, rapid breathing; muscle twitching, delirium; collapse; skin irritation, sensitization, dermatitis NIOSH MX3500000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH MX3500000
    • Incompatibility:

      Strong oxidizers, alkalis NIOSH MX3500000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash (>7%) NIOSH MX3500000
    • Exposure Limits:

      NIOSH REL : C 2 mg/m 3 [15-minute] OSHA PEL : TWA 2 mg/m 3 NIOSH MX3500000
    • Compound Source:

      synthetic Microsource [01504237]
  • Gas Chromatography
    • Retention Index (Kovats):

      1122 (estimated with error: 70) NIST Spectra mainlib_228148, replib_378089, replib_220980, replib_150465
      1334 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 123319; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
      1327 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 180 C; CAS no: 123319; Active phase: OV-1; Substrate: Chromosorb W HMDS (100-120 mesh); Data type: Kovats RI; Authors: Radecki, A.; Grzybowski, J., Linear relationship between retention indices and chemical structure of phenols, J. Chromatogr., 152, 1978, 211-213.) NIST Spectra nist ri
    • Retention Index (Lee):

      220.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 123319; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
      207.49 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 123319; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Horne, P.A., Analysis of aromatic hydrocarbons in pyrolytic oil derived from biomass, J. Anal. Appl. Pyrolysis, 31, 1995, 15-37.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1334 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 123319; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
      1241 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (3 min) ^ 6 0C/min -> 150 0C (1 min) ^ 10 0C/min -> 250 0C (10 min); CAS no: 123319; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xian, Q.-M.; Chen, H.-D.; Zou, H.-H., Allelopathic activity of volatile substance from submerged macrophytes on Microcystin aeruginosa, Acta Ecologica Sinica, 26(11), 2006, 3549-3554.) NIST Spectra nist ri
    • Retention Index (Linear):

      2693 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 30 min; Start time: 4 min; CAS no: 123319; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 41(4), 1993, 647-652.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 286.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 141.6±14.4 °C
Index of Refraction: 1.612
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 46.05
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 46.00
Polar Surface Area: 40 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 86.3±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) =  1.03
    Log Kow (Exper. database match) =  0.59
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-005  (Modified Grain method)
    MP  (exp database):  172.3 deg C
    BP  (exp database):  287 deg C
    VP  (exp database):  2.40E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000687 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):  1.295e+005
       log Kow used: 0.59 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.2e+004 mg/L (25 deg C)
        Exper. Ref:  GRANGER,FS & NELSON,JM (1921)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1003e+005 mg/L
    Wat Sol (Exper. database match) =  72000.00
       Exper. Ref:  GRANGER,FS & NELSON,JM (1921)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-011  atm-m3/mole
   Group Method:   8.10E-011  atm-m3/mole
   Exper Database: 4.73E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (exp database)
  Log Kaw used:  -8.714  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9267
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7683  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5459
   Biowin6 (MITI Non-Linear Model):   0.6909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6158
 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):  0.0916 Pa (0.000687 mm Hg)
  Log Koa (Koawin est  ): 9.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-005 
       Octanol/air (Koa) model:  0.000494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00118 
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.038 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2235 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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: 0.59 (expkow database)

 Volatilization from Water:
    Henry LC:  4.73E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.299E+007  hours   (5.412E+005 days)
    Half-Life from Model Lake : 1.417E+008  hours   (5.904E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.00113         11.1         1000       
   Water     37.1            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr




                    

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