ChemSpider 2D Image | Mexiletine | C11H17NO

Mexiletine

  • Molecular FormulaC11H17NO
  • Average mass179.259 Da
  • Monoisotopic mass179.131012 Da
  • ChemSpider ID4034

More details:



Featured data source



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

1-(2',6'-Dimethylphenoxy)-2-aminopropane
1-(2,6-Dimethylphenoxy)-2-propanamin [German] [ACD/IUPAC Name]
1-(2,6-Dimethylphenoxy)-2-Propanamine [ACD/IUPAC Name]
1-(2,6-Diméthylphénoxy)-2-propanamine [French] [ACD/IUPAC Name]
1-(2,6-Dimethylphenoxy)propan-2-amine
1-(2,6-Xylyloxy)-2-propylamine
1U511HHV4Z
250-825-7 [EINECS]
2-Propanamine, 1-(2,6-dimethylphenoxy)- [ACD/Index Name]
31828-71-4 [RN]
More...

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

BRN 2092205 [DBID]
C07220 [DBID]
DivK1c_000834 [DBID]
KBio1_000834 [DBID]
KBio2_002082 [DBID]
KBio2_004650 [DBID]
KBio2_007218 [DBID]
KBio3_001474 [DBID]
KBioGR_001270 [DBID]
KBioSS_002082 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1474 (estimated with error: 89) NIST Spectra mainlib_248218, replib_335112, replib_246068
      1408 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 31828714; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Salt/Mix CASNO: 5370-01-4; Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1423.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 31828714; Active phase: HG-5; Carrier gas: He; Salt/Mix CASNO: 5370-01-4; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      1397.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 31828714; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 5370-01-4; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri
      1394.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: .5 K/min; Start T: 100 C; End T: 310 C; End time: 10 min; Start time: 2 min; CAS no: 31828714; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 5370-01-4; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Drummer, O.H.; Horomidis, S.; Kourtis, S.K.; Syrjanen, M.L.; Tippet, P., Capillary gas chromatographic drug screen for use in forensic toxicology, J. Anal. Toxicol., 18, 1994, 134-138.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 271.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 112.2±17.3 °C
Index of Refraction: 1.517
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 31.60
Polar Surface Area: 35 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 183.1±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) =  2.61
    Log Kow (Exper. database match) =  2.15
       Exper. Ref:  Mannhold,R et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000151  (Modified Grain method)
    MP  (exp database):  203-205 deg C
    Subcooled liquid VP: 0.0115 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):  8248
       log Kow used: 2.15 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1022.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.318E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (exp database)
  Log Kaw used:  -5.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0573
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5141
   Biowin6 (MITI Non-Linear Model):   0.4287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0579
 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):  1.53 Pa (0.0115 mm Hg)
  Log Koa (Koawin est  ): 7.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-006 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-005 
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  0.000963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.9088 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1272
      Log Koc:  3.104 

 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 = 0.956 (BCF = 9.026)
       log Kow used: 2.15 (expkow database)

 Volatilization from Water:
    Henry LC:  7.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.114E+004  hours   (464 days)
    Half-Life from Model Lake : 1.216E+005  hours   (5067 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.0997          2.07         1000       
   Water     27              900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 907 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form