ChemSpider 2D Image | MEGX | C12H18N2O

MEGX

  • Molecular FormulaC12H18N2O
  • Average mass206.284 Da
  • Monoisotopic mass206.141907 Da
  • ChemSpider ID22824

More details:






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

7728-40-7 [RN]
Acetamide, N-(2,6-dimethylphenyl)-2-(ethylamino)- [ACD/Index Name]
AN7740000
MEGX
MFCD00098991 [MDL number]
MGEX
MONOETHYLGLYCINEXYLIDIDE
Monoethylglycinexylidine
N-(2,6-dimethylphenyl)-2-(ethylamino)acetamide
N-(2,6-Dimethylphenyl)-N2-ethylglycinamid [German] [ACD/IUPAC Name]
More...

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

D8Q99HC770 [DBID]
BRN 2417108 [DBID]
L 86 [DBID]
L-86 [DBID]
Maybridge1_007633 [DBID]
UNII:D8Q99HC770 [DBID]
UNII-D8Q99HC770 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1917 (estimated with error: 83) NIST Spectra mainlib_248219, replib_74618
    • Retention Index (Normal Alkane):

      1783.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 90 C; End T: 320 C; CAS no: 7728407; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Takeda, A.; Tanaka, H.; Shinohara, T.; Ohtake, I., Systematic analysis of acid, neutral and basic drugs in horse plasma by combination of solid-phase extraction, non-aqueous partitioning and gas chromatography-mass spectrometry, J. Chromatogr. B, 758, 2001, 235-248.) 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: 335.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 127.8±24.7 °C
Index of Refraction: 1.553
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.00
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 3.69
ACD/KOC (pH 7.4): 73.55
Polar Surface Area: 41 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 196.9±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) =  0.96
    Log Kow (Exper. database match) =  1.32
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-006  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  3030
       log Kow used: 1.32 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.311E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (exp database)
  Log Kaw used:  -8.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1227
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4652
   Biowin6 (MITI Non-Linear Model):   0.2739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6119
 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):  0.00469 Pa (3.52E-005 mm Hg)
  Log Koa (Koawin est  ): 10.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000639 
       Octanol/air (Koa) model:  0.00279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0226 
       Mackay model           :  0.0486 
       Octanol/air (Koa) model:  0.182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.2988 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  386.5
      Log Koc:  2.587 

 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 = 0.316 (BCF = 2.072)
       log Kow used: 1.32 (expkow database)

 Volatilization from Water:
    Henry LC:  4.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.869E+007  hours   (7.786E+005 days)
    Half-Life from Model Lake : 2.039E+008  hours   (8.494E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000557        2.64         1000       
   Water     36.2            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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