ChemSpider 2D Image | Metaxalone | C12H15NO3

Metaxalone

  • Molecular FormulaC12H15NO3
  • Average mass221.252 Da
  • Monoisotopic mass221.105194 Da
  • ChemSpider ID14709

More details:






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

1027
1665-48-1 [RN]
1NMA9J598Y
216-777-6 [EINECS]
2-Oxazolidinone, 5-[(3,5-dimethylphenoxy)methyl]- [ACD/Index Name]
5-[(3,5-Dimethylphenoxy)methyl]-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
5-[(3,5-Dimethylphenoxy)methyl]-1,3-oxazolidin-2-one [ACD/IUPAC Name]
5-[(3,5-Diméthylphénoxy)méthyl]-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
5-{[(3,5-dimethylphenyl)oxy]methyl}-1,3-oxazolidin-2-one
metaxalona [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AHR 438 [DBID]
AHR-438 [DBID]
AIDS127575 [DBID]
AIDS-127575 [DBID]
BRN 0884592 [DBID]
C07934 [DBID]
CL 39148 [DBID]
D00773 [DBID]
DivK1c_006752 [DBID]
HSDB 3236 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 075959
    • Target Organs:

      Others TargetMol T1610
    • Compound Source:

      synthetic Microsource [01504229]
    • Bio Activity:

      Metaxalone(AHR438;NSC170959) is a muscle relaxant used to relax muscles. MedChem Express
      Metaxalone(AHR438;NSC170959) is a muscle relaxant used to relax muscles.; Target: Others; Metaxalone is a muscle relaxant used to relax muscles and relieve pain caused by strains, sprains, and other musculoskeletal conditions. MedChem Express HY-B0678
      Metaxalone(AHR438;NSC170959) is a muscle relaxant used to relax muscles.;Target: Metaxalone is a muscle relaxant used to relax muscles and relieve pain caused by strains, sprains, and other musculoskeletal conditions. Its exact mechanism of action is not known, but it may be due to general central nervous system depression. It is considered to be a moderately strong muscle relaxant, with relatively low incidence of side effects. MedChem Express HY-B0678
      Others MedChem Express HY-B0678
      Others TargetMol T1610
  • Gas Chromatography
    • Retention Index (Kovats):

      2007 (estimated with error: 89) NIST Spectra mainlib_248039, replib_246262, replib_335132, replib_335279
    • Retention Index (Normal Alkane):

      2163 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1665481; 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
    • Retention Index (Linear):

      2145 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 1665481; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) 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: 453.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.2±20.1 °C
Index of Refraction: 1.525
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.27
ACD/KOC (pH 5.5): 418.38
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.26
ACD/KOC (pH 7.4): 418.38
Polar Surface Area: 48 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 194.3±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-006  (Modified Grain method)
    MP  (exp database):  122 deg C
    Subcooled liquid VP: 4.06E-005 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):  205.3
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.254E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -7.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9630
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3948
   Biowin6 (MITI Non-Linear Model):   0.3523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0703
 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):  0.00541 Pa (4.06E-005 mm Hg)
  Log Koa (Koawin est  ): 10.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  0.00891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.416 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.0653 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  774.1
      Log Koc:  2.889 

 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 = 1.300 (BCF = 19.93)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.25E+006  hours   (1.354E+005 days)
    Half-Life from Model Lake : 3.545E+007  hours   (1.477E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.00215         1.5          1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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