ChemSpider 2D Image | N-(4-tert-butyl-2,6-dimethylphenyl)-N~2~,N~2~-diethylglycinamide | C18H30N2O

N-(4-tert-butyl-2,6-dimethylphenyl)-N2,N2-diethylglycinamide

  • Molecular FormulaC18H30N2O
  • Average mass290.444 Da
  • Monoisotopic mass290.235809 Da
  • ChemSpider ID574354

More details:

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

Acetamide, 2-(diethylamino)-N-[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]- [ACD/Index Name]
N-(4-tert-butyl-2,6-dimethylphenyl)-N2,N2-diethylglycinamide
N-[2,6-Dimethyl-4-(2-methyl-2-propanyl)phenyl]-N2,N2-diethylglycinamid [German] [ACD/IUPAC Name]
N-[2,6-Dimethyl-4-(2-methyl-2-propanyl)phenyl]-N2,N2-diethylglycinamide [ACD/IUPAC Name]
N-[2,6-Diméthyl-4-(2-méthyl-2-propanyl)phényl]-N2,N2-diéthylglycinamide [French] [ACD/IUPAC Name]
2-(diethylamino)-N-[4-(tert-butyl)-2,6-dimethylphenyl]acetamide
307343-17-5 [RN]
MFCD00649356
N-(4-(tert-butyl)-2,6-dimethylphenyl)-2-(diethylamino)acetamide
N-(4-tert-butyl-2,6-dimethylphenyl)-2-(diethylamino)acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 388.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±3.0 kJ/mol
    Flash Point: 188.6±27.9 °C
    Index of Refraction: 1.528
    Molar Refractivity: 90.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 1.73
    ACD/KOC (pH 5.5): 12.06
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 84.91
    ACD/KOC (pH 7.4): 591.44
    Polar Surface Area: 32 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 295.0±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-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):  12.51
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.239E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -7.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5396
   Biowin2 (Non-Linear Model)     :   0.2286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8865  (months      )
   Biowin4 (Primary Survey Model) :   3.0556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2071
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3952
 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  ): 11.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  0.0661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  0.841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3106 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 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    :  6484
      Log Koc:  3.812 

 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 = 2.048 (BCF = 111.6)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.952E+006  hours   (1.23E+005 days)
    Half-Life from Model Lake : 3.221E+007  hours   (1.342E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.00224         2.41         1000       
   Water     9.25            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.95            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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