ChemSpider 2D Image | mephenesin | C10H14O3

mephenesin

  • Molecular FormulaC10H14O3
  • Average mass182.216 Da
  • Monoisotopic mass182.094299 Da
  • ChemSpider ID3919

More details:



Featured data source



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

(±)-Mephenesin
1-(2-methylphenyl)glycerol
1,2-Propanediol, 3- (2-methylphenoxy)-
1,2-Propanediol, 3- (o-tolyloxy)-
1,2-Propanediol, 3-(2-methylphenoxy)- [ACD/Index Name]
171
200-427-4 [EINECS]
3-(2-Methylphenoxy)-1,2-propandiol [German] [ACD/IUPAC Name]
3-(2-Methylphenoxy)-1,2-propanediol [ACD/IUPAC Name]
3-(2-Méthylphénoxy)-1,2-propanediol [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

286567_ALDRICH [DBID]
A 1141 [DBID]
AIDS017830 [DBID]
AIDS-017830 [DBID]
BDH 312 [DBID]
BRN 2047373 [DBID]
D02595 [DBID]
DivK1c_000076 [DBID]
KBio1_000076 [DBID]
KBio2_001882 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 Alfa Aesar B21928
      36 Alfa Aesar B21928
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21928
      H302 Alfa Aesar B21928
      P264-P270-P301+P312-P330-P501a Alfa Aesar B21928
      Warning Alfa Aesar B21928
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B21928
    • Target Organs:

      Others TargetMol T0015
    • Chemical Class:

      A glycerol ether in which a single 2-methylphenyl group is attached at position 1 of glycerol via an ether linkage. ChEBI CHEBI:94398
    • Compound Source:

      synthetic Microsource [01501140]
    • Bio Activity:

      Membrane Transporter/Ion Channel MedChem Express HY-B1283
      Membrane Transporter/Ion Channel; MedChem Express HY-B1283
      Mephenesin is an NMDA receptor antagonist, is a centrally acting muscle relaxant.; Target: NMDA receptor MedChem Express HY-B1283
      Mephenesin is an NMDA receptor antagonist, is a centrally acting muscle relaxant.;Target: NMDA receptor MedChem Express HY-B1283
      NMDA Receptor MedChem Express HY-B1283
      Others TargetMol T0015
  • Gas Chromatography
    • Retention Index (Kovats):

      1587 (estimated with error: 89) NIST Spectra mainlib_352183, replib_247864, replib_221046, replib_242095
      1531 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.49 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 100 C; End T: 275 C; End time: 15 min; Start time: 2 min; CAS no: 59472; Active phase: SE-30; Phase thickness: 1.14 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri
      1533 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 300 C; End time: 12 min; Start time: 2 min; CAS no: 59472; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 27(1), 1982, 49-60.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1568 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 59472; 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
      1545 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 6 ft; 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: 59472; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW DMS; Data type: Normal alkane RI; Authors: Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can.Soc.Forens.Sci.J., 9(2), 1975, 69-74.) NIST Spectra nist ri
    • Retention Index (Linear):

      1518 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 59472; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri
      1540 (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: 59472; 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
      1586.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 59472; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) 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: 310.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 161.5±23.7 °C
Index of Refraction: 1.546
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.79
ACD/KOC (pH 5.5): 90.38
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.79
ACD/KOC (pH 7.4): 90.38
Polar Surface Area: 50 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 158.1±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) =  1.41
    Log Kow (Exper. database match) =  1.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-006  (Modified Grain method)
    MP  (exp database):  70 dec deg C
    Subcooled liquid VP: 2.04E-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):  3357
       log Kow used: 1.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.18e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36566 mg/L
    Wat Sol (Exper. database match) =  11800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-010  atm-m3/mole
   Group Method:   1.94E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.478E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (exp database)
  Log Kaw used:  -7.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1648
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8523  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8100
   Biowin6 (MITI Non-Linear Model):   0.8950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4123
 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):  0.00272 Pa (2.04E-005 mm Hg)
  Log Koa (Koawin est  ): 8.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.000186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0383 
       Mackay model           :  0.0811 
       Octanol/air (Koa) model:  0.0147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0781 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0597 (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 = -0.264 (BCF = 0.5441)
       log Kow used: 1.41 (expkow database)

 Volatilization from Water:
    Henry LC:  8.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.534E+005  hours   (3.972E+004 days)
    Half-Life from Model Lake :  1.04E+007  hours   (4.334E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0176          5.34         1000       
   Water     30.5            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 631 hr




                    

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