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

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

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID137736

More details:






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

Benzeneacetamide, N-(2-(diethylamino)ethyl)-N-(2,6-dimethylphenyl)-α-hydroxy-
Benzeneacetamide, N-[2-(diethylamino)ethyl]-N-(2,6-dimethylphenyl)-α-hydroxy- [ACD/Index Name]
N-(2-(Diethylamino)ethyl)-N-(2,6-dimethylphenyl)-α-hydroxybenzeneacetamide
N-[2-(Diethylamino)ethyl]-N-(2,6-dimethylphenyl)-2-hydroxy-2-phenylacetamid [German] [ACD/IUPAC Name]
N-[2-(Diethylamino)ethyl]-N-(2,6-dimethylphenyl)-2-hydroxy-2-phenylacetamide [ACD/IUPAC Name]
N-[2-(Diéthylamino)éthyl]-N-(2,6-diméthylphényl)-2-hydroxy-2-phénylacétamide [French] [ACD/IUPAC Name]
76678-87-0 [RN]
N-(2-Diethylaminoethyl)-2',6'-mandeloxylidide
N-(2-diethylaminoethyl)-N-(2,6-dimethylphenyl)-2-hydroxy-2-phenylacetamide
Ndeae-mxd

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

Density: 1.1±0.1 g/cm3
Boiling Point: 512.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 263.5±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.55
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 17.51
ACD/KOC (pH 7.4): 107.94
Polar Surface Area: 44 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 322.3±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-012  (Modified Grain method)
    Subcooled liquid VP: 4.85E-010 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):  4.712
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  453.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.266E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -10.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9798
   Biowin2 (Non-Linear Model)     :   0.9251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1391  (months      )
   Biowin4 (Primary Survey Model) :   3.2510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1978
   Biowin6 (MITI Non-Linear Model):   0.0447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9848
 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):  6.47E-008 Pa (4.85E-010 mm Hg)
  Log Koa (Koawin est  ): 13.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.4 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.8902 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4571
      Log Koc:  3.660 

 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 = 1.438 (BCF = 27.39)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.899E+008  hours   (2.041E+007 days)
    Half-Life from Model Lake : 5.345E+009  hours   (2.227E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.0174          2.01         1000       
   Water     10.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  1.23            1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement