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ChemSpider 2D Image | mequinol | C7H8O2

mequinol

  • Molecular FormulaC7H8O2
  • Average mass124.137 Da
  • Monoisotopic mass124.052429 Da
  • ChemSpider ID8665

More details:






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

150-76-5 [RN]
1542
1-Hydroxy-4-methoxybenzene
205-769-8 [EINECS]
4-Hydroxyanisole
4-Methoxybenzolol [German]
4-Methoxyphenol [ACD/IUPAC Name]
4-Methoxyphenol [German] [ACD/IUPAC Name]
4-Methoxy-phenol
4-Méthoxyphénol [French] [ACD/IUPAC Name]
More...

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

MFCD00002332 [DBID]
54050_FLUKA [DBID]
650382_ALDRICH [DBID]
AI3-00841 [DBID]
AI3-24139 [DBID]
BMS 181158 [DBID]
CCRIS 4693 [DBID]
CCRIS 5531 [DBID]
CCRIS 5920 [DBID]
FEMA No. 2386 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to white, waxy solid with an odor of caramel & phenol. NIOSH SL7700000
      Not Available Novochemy [NC-29836]
      white or pale pink solid with a mild phenolic smell OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with halogens, oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1600 mg kg-1, IPR-RAT LD50 725 mg kg-1, IPR-MUS LD50 250 mg kg-1, IPR-RBT LD50 970 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-29836]
      20/21/36/37/39 Novochemy [NC-29836]
      22-36-43 Alfa Aesar A14845
      24/25-26-37/39-46 Alfa Aesar A14845
      GHS07 Biosynth Q-200492
      GHS07; GHS09 Novochemy [NC-29836]
      H302; H317; H319 Biosynth Q-200492
      H302-H319-H317 Alfa Aesar A14845
      H332; H403 Novochemy [NC-29836]
      Harmful/Irritant/Moisture Sensitive/Air Sensitive/Light Sensitive/Store under Argon SynQuest 2607-1-21, 56155
      IRRITANT Matrix Scientific 075183
      P280; P305+P351+P338 Biosynth Q-200492
      P280a-P262-P301+P310-P305+P351+P338-P315 Alfa Aesar A14845
      P332+P313; P305+P351+P338 Novochemy [NC-29836]
      R52/53 Novochemy [NC-29836]
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14845
      Warning Biosynth Q-200492
      Warning Novochemy [NC-29836]
      WARNING: Irritates eyes, lungs, may be harmful if swallowed Alfa Aesar A14845
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14845
      Xn Abblis Chemicals AB1001999
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH SL7700000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH SL7700000
    • Symptoms:

      Irritation eyes, skin, nose, throat, upper respiratory system; eye, skin burns; central nervous system depression NIOSH SL7700000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH SL7700000
      ROS inhibitor TargetMol T0501
    • Incompatibility:

      Strong oxidizers, strong bases, acid chlorides, acid anhydrides NIOSH SL7700000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH SL7700000
    • Exposure Limits:

      NIOSH REL : TWA 5 mg/m 3 OSHA PEL ?: none NIOSH SL7700000
    • Bio Activity:

      Immunology/Inflammation TargetMol T0501
      radical polymerization TargetMol T0501
  • Gas Chromatography
    • Retention Index (Kovats):

      1090 (estimated with error: 89) NIST Spectra mainlib_290707, replib_288642, replib_229196
      1210 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 150765; 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
    • Retention Index (Normal Alkane):

      1185 (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: 150765; 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
      1186 (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: 150765; 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
      1187 (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: 150765; 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
      1210 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 150765; 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
    • Retention Index (Linear):

      1183 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 150765; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1234.7 (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: 150765; 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: 1.1±0.1 g/cm3
Boiling Point: 243.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 120.8±4.8 °C
Index of Refraction: 1.535
Molar Refractivity: 34.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.23
ACD/KOC (pH 5.5): 157.37
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.22
ACD/KOC (pH 7.4): 157.21
Polar Surface Area: 29 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 111.9±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) =  1.59
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0083  (Modified Grain method)
    MP  (exp database):  57 deg C
    BP  (exp database):  243 deg C
    Subcooled liquid VP: 0.0164 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):  1.648e+004
       log Kow used: 1.58 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4e+004 mg/L (25 deg C)
        Exper. Ref:  EPA

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28462 mg/L
    Wat Sol (Exper. database match) =  40000.00
       Exper. Ref:  EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-008  atm-m3/mole
   Group Method:   5.35E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.227E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (exp database)
  Log Kaw used:  -5.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9362
   Biowin2 (Non-Linear Model)     :   0.9879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7854  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6356
   Biowin6 (MITI Non-Linear Model):   0.7778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6335
 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):  2.19 Pa (0.0164 mm Hg)
  Log Koa (Koawin est  ): 7.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-006 
       Octanol/air (Koa) model:  6.87E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-005 
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.000549 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7980 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.8
      Log Koc:  2.280 

 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 = 0.517 (BCF = 3.285)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  5.35E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1220  hours   (50.85 days)
    Half-Life from Model Lake : 1.341E+004  hours   (558.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.918           8.62         1000       
   Water     36.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0911          3.24e+003    0          
     Persistence Time: 400 hr




                    

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