ChemSpider 2D Image | N-(2,6-Dimethylphenyl)-N~2~-hexyl-N~2~-methylglycinamide | C17H28N2O

N-(2,6-Dimethylphenyl)-N2-hexyl-N2-methylglycinamide

  • Molecular FormulaC17H28N2O
  • Average mass276.417 Da
  • Monoisotopic mass276.220154 Da
  • ChemSpider ID34241

More details:

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

Acetamide, N-(2,6-dimethylphenyl)-2-(hexylmethylamino)- [ACD/Index Name]
N-(2,6-Dimethylphenyl)-N2-hexyl-N2-methylglycinamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-N2-hexyl-N2-methylglycinamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-N2-hexyl-N2-méthylglycinamide [French] [ACD/IUPAC Name]
38838-29-8 [RN]
N-(2,6-DIMETHYLPHENYL)-2-[HEXYL(METHYL)AMINO]ACETAMIDE
N-Hexyl-N-methylamino-2,6-xylidide

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

Rad 229 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 394.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.4±24.6 °C
Index of Refraction: 1.534
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 10.54
ACD/KOC (pH 5.5): 59.86
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 342.26
ACD/KOC (pH 7.4): 1943.48
Polar Surface Area: 32 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 277.9±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-008  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  35.52
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.622E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -7.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8386
   Biowin2 (Non-Linear Model)     :   0.9276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3365
   Biowin6 (MITI Non-Linear Model):   0.1397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1574
 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):  0.000328 Pa (2.46E-006 mm Hg)
  Log Koa (Koawin est  ): 11.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  0.0264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  0.678 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.9494 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5441
      Log Koc:  3.736 

 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 = 1.712 (BCF = 51.48)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.171E+006  hours   (1.321E+005 days)
    Half-Life from Model Lake : 3.459E+007  hours   (1.441E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.0032          2.36         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.385           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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