ChemSpider 2D Image | 2-[2-(Diethylamino)ethoxy]-N-(2,6-dimethylphenyl)-2-phenylacetamide | C22H30N2O2

2-[2-(Diethylamino)ethoxy]-N-(2,6-dimethylphenyl)-2-phenylacetamide

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID48343

More details:

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

2-[2-(Diethylamino)ethoxy]-N-(2,6-dimethylphenyl)-2-phenylacetamid [German] [ACD/IUPAC Name]
2-[2-(Diethylamino)ethoxy]-N-(2,6-dimethylphenyl)-2-phenylacetamide [ACD/IUPAC Name]
2-[2-(Diéthylamino)éthoxy]-N-(2,6-diméthylphényl)-2-phénylacétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, α-[2-(diethylamino)ethoxy]-N-(2,6-dimethylphenyl)- [ACD/Index Name]
2-(2-(Diethylamino)ethoxy)-2-phenyl-2',6'-acetoxylidide
2-(2-diethylaminoethoxy)-N-(2,6-dimethylphenyl)-2-phenylacetamide
2',6'-Acetoxylidide, 2-(2-(diethylamino)ethoxy)-2-phenyl-
76678-86-9 [RN]
Benzeneacetamide, α-(2-(diethylamino)ethoxy)-N-(2,6-dimethylphenyl)-
O-(2-Diethylaminoethyl)-2',6'-mandeloxylidide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 491.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 251.2±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 107.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.34
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 7.69
ACD/KOC (pH 7.4): 37.46
Polar Surface Area: 42 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 329.2±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-010  (Modified Grain method)
    Subcooled liquid VP: 2.87E-008 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):  12.95
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.055E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -11.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4737
   Biowin2 (Non-Linear Model)     :   0.1158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9704  (months      )
   Biowin4 (Primary Survey Model) :   3.1118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0382
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3748
 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):  3.83E-006 Pa (2.87E-008 mm Hg)
  Log Koa (Koawin est  ): 14.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.5485 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.196E+004
      Log Koc:  4.078 

 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 = 1.692 (BCF = 49.16)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.891E+010  hours   (7.878E+008 days)
    Half-Life from Model Lake : 2.063E+011  hours   (8.595E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       1.29e-005       1.67         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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