ChemSpider 2D Image | 2-Ethyl-4-(4-morpholinyl)-2-(1-naphthyl)butanamide | C20H26N2O2

2-Ethyl-4-(4-morpholinyl)-2-(1-naphthyl)butanamide

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID92709

More details:






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

2-Ethyl-4-(4-morpholinyl)-2-(1-naphthyl)butanamid [German] [ACD/IUPAC Name]
2-Ethyl-4-(4-morpholinyl)-2-(1-naphthyl)butanamide [ACD/IUPAC Name]
2-Éthyl-4-(4-morpholinyl)-2-(1-naphtyl)butanamide [French] [ACD/IUPAC Name]
2-Ethyl-4-(morpholin-4-yl)-2-(1-naphthyl)butanamide
4-Morpholinebutanamide, α-ethyl-α-1-naphthalenyl- [ACD/Index Name]
1505-99-3 [RN]
152697-37-5 [RN]
1-Naphthaleneacetamide, α-ethyl-α-(2-morpholinoethyl)-
Butyramide, 2-ethyl-4-morpholino-2-(1-naphthyl)-

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

BRN 1086784 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 556.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.1±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 19.52
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 58.08
ACD/KOC (pH 7.4): 559.89
Polar Surface Area: 56 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 288.6±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-010  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  77.37
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  833.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -13.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0657
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9480  (months      )
   Biowin4 (Primary Survey Model) :   3.1310  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1370
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5478
 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):  3.99E-006 Pa (2.99E-008 mm Hg)
  Log Koa (Koawin est  ): 15.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  1.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.3809 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.403E+004
      Log Koc:  4.381 

 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 = 1.144 (BCF = 13.92)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+012  hours   (4.739E+010 days)
    Half-Life from Model Lake : 1.241E+013  hours   (5.17E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       2.36e-007       1.23         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement