Guaifenesin C10H14O4 structure – Flashcards

Flashcard maker : Lesly Ford

Molecular Formula C10H14O4
Average mass 198.216 Da
Density 1.2±0.1 g/cm3
Boiling Point 356.8±27.0 °C at 760 mmHg
Flash Point 169.6±23.7 °C
Molar Refractivity 51.9±0.3 cm3
Polarizability 20.6±0.5 10-24cm3
Surface Tension 45.6±3.0 dyne/cm
Molar Volume 165.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      78-82 °C SynQuest
      83 °C TCI G0159
      80-82 °C Alfa Aesar
      78.5 °C LKT Labs
      78-81 °C Merck Millipore 1545, 804213
      78.8 °C Jean-Claude Bradley Open Melting Point Dataset 17306
      78.5 °C Jean-Claude Bradley Open Melting Point Dataset 21871
      81 °C Jean-Claude Bradley Open Melting Point Dataset 3101
      80-82 °C Alfa Aesar A16827
      78-82 °C SynQuest 62423, 2604-1-X1
      79 °C Biosynth W-100252
      83 °C LabNetwork LN00223050
    • Experimental Boiling Point:

      215 deg C / 19 mm (380.4586 °C / 760 mmHg)
      Alfa Aesar
      215 °C LKT Labs
      215 °C / 19 mm (380.4586 °C / 760 mmHg)
      Alfa Aesar A16827
      215 °C / 15 mmHg (390.8106 °C / 760 mmHg)
      SynQuest 62423, 2604-1-X1
      356 °C Biosynth W-100252
    • Experimental LogP:

      0.571 Vitas-M STK365152
    • Experimental Flash Point:

      170 °C Biosynth W-100252
    • Experimental Gravity:

      170 g/mL Biosynth W-100252
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-B0264
      DMSO 40 mg/mL; Water 25 mg/mL MedChem Express HY-B0264
      Soluble in water, ethanol, chloroform, DMF, or glycerol. LKT Labs
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      83 °C TCI
      83 °C TCI G0159
  • Miscellaneous
    • Safety:

      22 Alfa Aesar A16827
      22 36/37/38 LKT Labs
      36 Alfa Aesar A16827
      GHS07 Biosynth W-100252
      H301 LKT Labs
      H302 Alfa Aesar A16827
      H302; H315; H319; H335 Biosynth W-100252
      Harmful/Irritant SynQuest 2604-1-X1, 62423
      P261; P305+P351+P338 Biosynth W-100252
      P264-P270-P301+P312-P330-P501a Alfa Aesar A16827
      Warning Alfa Aesar A16827
      Warning Biosynth W-100252
      WARNING: Not for human consumption, may irriate skin & eyes. Alfa Aesar A16827
      WARNING: Not sold for human treatment, trials or use Alfa Aesar A16827
      Xn, Xi LKT Labs
    • Target Organs:

      Others TargetMol T0739
    • Drug Status:

      approved BIONET-Key Organics KS-5306
    • Compound Source:

      synthetic Microsource
    • Bio Activity:

      Guaifenesin is an expectorant that also has some muscle relaxing action. MedChem Express
      Guaifenesin is an expectorant that also has some muscle relaxing action.; Target: Others; Guaifenesin is thought to act as an expectorant by increasing the volume and reducing the viscosity of secretions in the trachea and bronchi. MedChem Express HY-B0264
      Guaifenesin is an expectorant that also has some muscle relaxing action.;Target: Guaifenesin is thought to act as an expectorant by increasing the volume and reducing the viscosity of secretions in the trachea and bronchi. It also stimulates the flow of respiratory tract secretions, allowing ciliary movement to carry the loosened secretions upward toward the pharynx. Thus, it may increase the efficiency of the cough reflex and facilitate removal of the secretions; however, objective evidence for this is limited and conflicting [1]. MedChem Express HY-B0264
      Others MedChem Express HY-B0264
      Others TargetMol T0739
  • Gas Chromatography
    • Retention Index (Kovats):

      1662 (estimated with error: 89) NIST Spectra mainlib_232326, replib_107120, replib_221218, replib_250554, replib_379643
    • Retention Index (Normal Alkane):

      1650 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 93141; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 356.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 169.6±23.7 °C
Index of Refraction: 1.538
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.56
ACD/KOC (pH 5.5): 68.17
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 68.17
Polar Surface Area: 59 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 165.8±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) = 0.42
 Log Kow (Exper. database match) = 1.39
 Exper. Ref: Smith,JT and Vinjamoori,DV (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 332.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): 99.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.53E-006 (Modified Grain method)
 MP (exp database): 78.5 deg C
 BP (exp database): 215 @ 19 mm Hg deg C
 Subcooled liquid VP: 8.18E-006 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): 2904
 log Kow used: 1.39 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5e+004 mg/L (25 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 62747 mg/L
 Wat Sol (Exper. database match) = 50000.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.44E-011 atm-m3/mole
 Group Method: 1.47E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.272E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.39 (exp database)
 Log Kaw used: -8.741 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.131
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2345
 Biowin2 (Non-Linear Model) : 0.9990
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9648 (weeks )
 Biowin4 (Primary Survey Model) : 3.9749 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9166
 Biowin6 (MITI Non-Linear Model): 0.9380
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8825
 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): 0.00109 Pa (8.18E-006 mm Hg)
 Log Koa (Koawin est ): 10.131
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00275 
 Octanol/air (Koa) model: 0.00332 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0904 
 Mackay model : 0.18 
 Octanol/air (Koa) model: 0.21 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.0120 E-12 cm3/molecule-sec
 Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.130 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.135 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = -0.280 (BCF = 0.5252)
 log Kow used: 1.39 (expkow database)

 Volatilization from Water:
 Henry LC: 4.44E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.857E+007 hours (7.736E+005 days)
 Half-Life from Model Lake : 2.025E+008 hours (8.439E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 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 0.00101 6.26 1000 
 Water 30.5 360 1000 
 Soil 69.4 720 1000 
 Sediment 0.0688 3.24e+003 0 
 Persistence Time: 640 hr


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