ChemSpider 2D Image | N-[2-(2-Chlorophenyl)-2-(diethylamino)ethyl]-2-ethoxybenzamide | C21H27ClN2O2

N-[2-(2-Chlorophenyl)-2-(diethylamino)ethyl]-2-ethoxybenzamide

  • Molecular FormulaC21H27ClN2O2
  • Average mass374.904 Da
  • Monoisotopic mass374.176117 Da
  • ChemSpider ID12262783

More details:

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

Benzamide, N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-2-ethoxy- [ACD/Index Name]
N-[2-(2-Chlorophenyl)-2-(diethylamino)ethyl]-2-ethoxybenzamide [ACD/IUPAC Name]
N-[2-(2-Chlorophényl)-2-(diéthylamino)éthyl]-2-éthoxybenzamide [French] [ACD/IUPAC Name]
N-[2-(2-Chlorphenyl)-2-(diethylamino)ethyl]-2-ethoxybenzamid [German] [ACD/IUPAC Name]
N-[2-(diethylamino)-2-(2-chlorophenyl)ethyl](2-ethoxyphenyl)carboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 510.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.7±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 5.39
ACD/KOC (pH 5.5): 24.54
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 274.78
ACD/KOC (pH 7.4): 1251.75
Polar Surface Area: 42 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 333.5±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  0.3959
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.205E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -11.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5234
   Biowin2 (Non-Linear Model)     :   0.1661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7969  (months      )
   Biowin4 (Primary Survey Model) :   3.1360  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0949
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8960
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 16.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  1.22E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.5357 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.82E+004
      Log Koc:  4.992 

 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 = 2.945 (BCF = 881.7)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.278E+010  hours   (1.782E+009 days)
    Half-Life from Model Lake : 4.667E+011  hours   (1.945E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       7.51e-006       1.79         1000       
   Water     7.09            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  11.9            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

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