ChemSpider 2D Image | Guaifenesin | C10H14O4

Guaifenesin

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID3396

More details:



Featured data source



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

1,2-Propanediol, 3- (2-methoxyphenoxy)-
1,2-Propanediol, 3- (o-methoxyphenoxy)-
1,2-Propanediol, 3-(2-methoxyphenoxy)- [ACD/Index Name]
202-222-5 [EINECS]
3-(2-Methoxyphenoxy)-1,2-propandiol [German] [ACD/IUPAC Name]
3-(2-Methoxyphenoxy)-1,2-propanediol [ACD/IUPAC Name]
3-(2-Méthoxyphénoxy)-1,2-propanediol [French] [ACD/IUPAC Name]
3-(2-methoxyphenoxy)propane-1,2-diol
3-{[2-(methyloxy)phenyl]oxy}propane-1,2-diol
93-14-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

495W7451VQ [DBID]
DRG 0160 [DBID]
UNII:495W7451VQ [DBID]
XL 90 [DBID]
AI3-24947 [DBID]
AIDS125111 [DBID]
AIDS-125111 [DBID]
BRN 2049375 [DBID]
D00337 [DBID]
DivK1c_000248 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 Alfa Aesar A16827
      22 36/37/38 LKT Labs [G8101]
      36 Alfa Aesar A16827
      GHS07 Biosynth W-100252
      H301 LKT Labs [G8101]
      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
      R05CA03 Wikidata Q420682
      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 [G8101]
    • Target Organs:

      Others TargetMol T0739
    • Drug Status:

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

      synthetic Microsource [01500321]
    • 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

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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