ChemSpider 2D Image | (S)-methocarbamol | C11H15NO5

(S)-methocarbamol

  • Molecular FormulaC11H15NO5
  • Average mass241.240 Da
  • Monoisotopic mass241.095016 Da
  • ChemSpider ID599934

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Hydroxy-3-(2-methoxyphenoxy)propyl carbamate [ACD/IUPAC Name]
(2S)-2-Hydroxy-3-(2-methoxyphenoxy)propylcarbamat [German] [ACD/IUPAC Name]
(S)-methocarbamol
1,2-Propanediol, 3-(2-methoxyphenoxy)-, 1-carbamate, (2S)- [ACD/Index Name]
Carbamate de (2S)-2-hydroxy-3-(2-méthoxyphénoxy)propyle [French] [ACD/IUPAC Name]
(-)-methocarbamol
(S)-(-)-methocarbamol
(S)-1-carbamoyloxy-2-hydroxy-3-(2-methoxyphenoxy)propane
[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
108914-10-9 [RN]
More...

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

NCGC00016492-01 [DBID]
ZINC00057340 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has <stereo>S</stereo> configuration. Both (<stereo>R</stereo>)- and (<stereo>S</stereo>)-methocarbamol have muscle relaxant properties, with the (<stereo>R</stereo>)-enantiomer being more active than the (<stereo>S</stereo>)-enantiomer. ChEBI CHEBI:77502
      A 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has S configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enan tiomer. ChEBI CHEBI:77502
      A 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has S configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the; (R)-enantiomer being more active than the (S)-en antiomer. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77502

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

Density: 1.3±0.1 g/cm3
Boiling Point: 472.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 239.6±27.3 °C
Index of Refraction: 1.541
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.83
ACD/KOC (pH 5.5): 53.57
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 53.57
Polar Surface Area: 91 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 192.0±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) =  -0.26
    Log Kow (Exper. database match) =  0.61
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-007  (Modified Grain method)
    MP  (exp database):  93 deg C
    Subcooled liquid VP: 3.02E-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):  7966
       log Kow used: 0.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7200 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35297 mg/L
    Wat Sol (Exper. database match) =  7200.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.650E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (exp database)
  Log Kaw used:  -13.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1348
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6631  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9770  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5840
   Biowin6 (MITI Non-Linear Model):   0.7086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7497
 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):  0.000403 Pa (3.02E-006 mm Hg)
  Log Koa (Koawin est  ): 14.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00745 
       Octanol/air (Koa) model:  37.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.212 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0655 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.06
      Log Koc:  1.116 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (expkow database)

 Volatilization from Water:
    Henry LC:  6.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.393E+012  hours   (5.803E+010 days)
    Half-Life from Model Lake : 1.519E+013  hours   (6.33E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.02e-008       5.7          1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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