ChemSpider 2D Image | Moguisteine | C16H21NO5S

Moguisteine

  • Molecular FormulaC16H21NO5S
  • Average mass339.407 Da
  • Monoisotopic mass339.114044 Da
  • ChemSpider ID59340

More details:

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

(±)-2-((2-Methoxyphenoxy)methyl)-b-oxo-3-thiazolidinepropanoic Acid Ethyl Ester
119637-67-1 [RN]
3-{2-[(2-Méthoxyphénoxy)méthyl]-1,3-thiazolidin-3-yl}-3-oxopropanoate d'éthyle [French] [ACD/IUPAC Name]
3-Thiazolidinepropanoic acid, 2-[(2-methoxyphenoxy)methyl]-β-oxo-, ethyl ester [ACD/Index Name]
6Y556547YY
Ethyl (±)-2-((o-Methoxyphenoxy)methyl)-b-oxo-3-thiazolidinepropionate
ethyl 3-(2-((2-methoxyphenoxy)methyl)thiazolidin-3-yl)-3-oxopropanoate
Ethyl 3-{2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl}-3-oxopropanoate [ACD/IUPAC Name]
Ethyl-3-{2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl}-3-oxopropanoat [German] [ACD/IUPAC Name]
MFCD00866839 [MDL number]
More...

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

6464 [DBID]
BBR-2173 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Others TargetMol T1169

    • Bio Activity:

      Moguisteine(BBR-2173) is a novel peripheral non-narcotic antitussive drug. MedChem Express
      Moguisteine(BBR-2173) is a novel peripheral non-narcotic antitussive drug.; Target: Others; Moguisteine is a novel peripheral nonnarcotic antitussive agent that has proved to be as active as codeine in several experimental models of induced cough in guinea-pigs and dogs. MedChem Express HY-B0505
      Moguisteine(BBR-2173) is a novel peripheral non-narcotic antitussive drug.;Target: Moguisteine is a novel peripheral nonnarcotic antitussive agent that has proved to be as active as codeine in several experimental models of induced cough in guinea-pigs and dogs. It acts neither through the opiate receptors nor on the cough centre, and its action is possibly mediated by the interaction with rapidly adapting irritant receptors along the tracheobronchial tree. In controlled clinical trials, moguisteine has been shown to be safe and to effectively reduce cough associated with such respiratory disorders as acute upper respiratory tract infection, chronic bronchitis, pulmonary fibrosis and malignancies [1, 2]. MedChem Express HY-B0505
      Others MedChem Express HY-B0505
      Others TargetMol T1169

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 506.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.3±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.52
ACD/KOC (pH 5.5): 323.39
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.52
ACD/KOC (pH 7.4): 323.39
Polar Surface Area: 90 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 277.0±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-008  (Modified Grain method)
    Subcooled liquid VP: 7.1E-007 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):  320.4
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  321.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.286E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -11.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2341
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9467  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7971
   Biowin6 (MITI Non-Linear Model):   0.7019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1326
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.47E-005 Pa (7.1E-007 mm Hg)
  Log Koa (Koawin est  ): 12.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  1.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.534 
       Mackay model           :  0.717 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.7391 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.625 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  790.9
      Log Koc:  2.898 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.265E-002  L/mol-sec
  Kb Half-Life at pH 8:     152.364  days   
  Kb Half-Life at pH 7:       4.171  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.517 (BCF = 3.291)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.493E+009  hours   (3.539E+008 days)
    Half-Life from Model Lake : 9.265E+010  hours   (3.861E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       3.6e-006        1.33         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

Click to predict properties on the Chemicalize site


Advertisement