ChemSpider 2D Image | N-[2-(4-Methoxyphenyl)-2-(4-morpholinyl)ethyl]-4-(2-methyl-2-propanyl)benzamide | C24H32N2O3

N-[2-(4-Methoxyphenyl)-2-(4-morpholinyl)ethyl]-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC24H32N2O3
  • Average mass396.522 Da
  • Monoisotopic mass396.241302 Da
  • ChemSpider ID12259591

More details:

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

Benzamide, 4-(1,1-dimethylethyl)-N-[2-(4-methoxyphenyl)-2-(4-morpholinyl)ethyl]- [ACD/Index Name]
N-[2-(4-Methoxyphenyl)-2-(4-morpholinyl)ethyl]-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[2-(4-Methoxyphenyl)-2-(4-morpholinyl)ethyl]-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-[2-(4-Méthoxyphényl)-2-(4-morpholinyl)éthyl]-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]carboxamide
4-tert-butyl-N-[2-(4-methoxyphenyl)-2-(morpholin-4-yl)ethyl]benzamide
4-tert-butyl-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]benzamide
898491-85-5 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 565.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.6±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 137.30
ACD/KOC (pH 5.5): 847.41
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 427.76
ACD/KOC (pH 7.4): 2640.20
Polar Surface Area: 51 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 359.5±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-009 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):  0.9391
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.684 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -13.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1643
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7350  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0245
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7228
 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):  4.33E-007 Pa (3.25E-009 mm Hg)
  Log Koa (Koawin est  ): 18.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92 
       Octanol/air (Koa) model:  3.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.3456 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.51E+004
      Log Koc:  4.400 

 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 = 2.487 (BCF = 307)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.318E+012  hours   (1.799E+011 days)
    Half-Life from Model Lake : 4.711E+013  hours   (1.963E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       1.86e-007       1.26         1000       
   Water     3.92            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.42            3.89e+004    0          
     Persistence Time: 8.23e+003 hr

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