mequinol C7H8O2 structure

C7H8O2 structure
Molecular Formula C7H8O2
Average mass 124.137 Da
Density 1.1±0.1 g/cm3
Boiling Point 243.0±0.0 °C at 760 mmHg
Flash Point 120.8±4.8 °C
Molar Refractivity 34.8±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 38.7±3.0 dyne/cm
Molar Volume 111.9±3.0 cm3
  • 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      white or pale pink solid with a mild phenolic smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with halogens, oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details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IPR-RAT LD50 725 mg kg-1, IPR-MUS LD50 250 mg kg-1, IPR-RBT LD50 970 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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. Oxford University Chemical Safety Data (No longer updated) More details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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