ChemSpider 2D Image | Trimecaine | C15H24N2O

Trimecaine

  • Molecular FormulaC15H24N2O
  • Average mass248.364 Da
  • Monoisotopic mass248.188858 Da
  • ChemSpider ID11533

More details:



Featured data source



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

1092
210-487-3 [EINECS]
2-Diethylaminoacetyl-2',4',6'-trimethylanilide
616-68-2 [RN]
Acetamide, 2-(diethylamino)-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
IN1233R0JO
Mesokain
N2,N2-Diethyl-N-mesitylglycinamid [German] [ACD/IUPAC Name]
N2,N2-Diethyl-N-mesitylglycinamide [ACD/IUPAC Name]
N2,N2-Diéthyl-N-mésitylglycinamide [French] [ACD/IUPAC Name]
More...

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

. [DBID]
A2444/0103615 [DBID]
BRN 2697351 [DBID]
CBMicro_019206 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2080 (estimated with error: 83) NIST Spectra mainlib_246426, replib_12014
      1968 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 180 C; CAS no: 616682; Active phase: OV-101; Data type: Kovats RI; Authors: Delbeke, F.T.; Debackere, M.; Desmet, N., Detection of some local anaesthetics in horse urine and plasma by gas-liquid chromatography, J. Chromatogr., 206, 1981, 594-599.) NIST Spectra nist ri
      1974 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 190 C; CAS no: 616682; Active phase: OV-101; Data type: Kovats RI; Authors: Delbeke, F.T.; Debackere, M.; Desmet, N., Detection of some local anaesthetics in horse urine and plasma by gas-liquid chromatography, J. Chromatogr., 206, 1981, 594-599.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1971 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 616682; Active phase: HP-1; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Grigor'ev, A.M.; Bozhko, E.S.; Rudakova, L.V., Use of correlation between retention indices on low-polarity phases for screening comp-lex mixtures by gas chromatography-mass spectrometry, Rus. J. Anal. Chem., 64(2), 2009, 140-143, In original 156-159., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 616682; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 360.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.7±24.6 °C
Index of Refraction: 1.544
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.69
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 16.22
ACD/KOC (pH 7.4): 180.88
Polar Surface Area: 32 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 244.6±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) =  2.21
    Log Kow (Exper. database match) =  2.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-006  (Modified Grain method)
    MP  (exp database):  44 deg C
    BP  (exp database):  187 @ 6 mm Hg deg C
    Subcooled liquid VP: 9.08E-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):  211.3
       log Kow used: 2.41 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  390.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.434E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (exp database)
  Log Kaw used:  -8.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7982
   Biowin2 (Non-Linear Model)     :   0.8431
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1167  (months      )
   Biowin4 (Primary Survey Model) :   3.2012  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3049
   Biowin6 (MITI Non-Linear Model):   0.1082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1940
 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):  0.00121 Pa (9.08E-006 mm Hg)
  Log Koa (Koawin est  ): 10.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.0106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0822 
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.46 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7772 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1472
      Log Koc:  3.168 

 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 = 1.156 (BCF = 14.31)
       log Kow used: 2.41 (expkow database)

 Volatilization from Water:
    Henry LC:  1.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.363E+006  hours   (2.651E+005 days)
    Half-Life from Model Lake : 6.942E+007  hours   (2.893E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.000862        2.36         1000       
   Water     15.9            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.27e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form