ChemSpider 2D Image | N-[2-(Diethylamino)ethyl]-N-[2-(mesitylamino)-2-oxoethyl]benzamide | C24H33N3O2

N-[2-(Diethylamino)ethyl]-N-[2-(mesitylamino)-2-oxoethyl]benzamide

  • Molecular FormulaC24H33N3O2
  • Average mass395.538 Da
  • Monoisotopic mass395.257263 Da
  • ChemSpider ID2381255

More details:






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

Benzamide, N-[2-(diethylamino)ethyl]-N-[2-oxo-2-[(2,4,6-trimethylphenyl)amino]ethyl]- [ACD/Index Name]
N-[2-(Diethylamino)ethyl]-N-[2-(mesitylamino)-2-oxoethyl]benzamid [German] [ACD/IUPAC Name]
N-[2-(Diethylamino)ethyl]-N-[2-(mesitylamino)-2-oxoethyl]benzamide [ACD/IUPAC Name]
N-[2-(Diéthylamino)éthyl]-N-[2-(mésitylamino)-2-oxoéthyl]benzamide [French] [ACD/IUPAC Name]
N-(2-Diethylamino-ethyl)-N-[(2,4,6-trimethyl-phenylcarbamoyl)-methyl]-benzamide
N-[2-(diethylamino)ethyl]-N-(2-keto-2-mesidino-ethyl)benzamide;fumaric acid

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

BAS 01217240 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 558.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.5±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.06
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 7.57
ACD/KOC (pH 7.4): 56.40
Polar Surface Area: 53 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 360.8±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-012  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  43.73
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -11.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0664
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7593  (months      )
   Biowin4 (Primary Survey Model) :   3.1992  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1336
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9689
 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):  4.92E-008 Pa (3.69E-010 mm Hg)
  Log Koa (Koawin est  ): 13.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61 
       Octanol/air (Koa) model:  21.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.3063 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 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    :  3.787E+004
      Log Koc:  4.578 

 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 = 0.989 (BCF = 9.741)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.64E+010  hours   (1.1E+009 days)
    Half-Life from Model Lake :  2.88E+011  hours   (1.2E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.00114         1.87         1000       
   Water     19.4            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.06e+003 hr




                    

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