ChemSpider 2D Image | 2-Ethyl-N-(4-phenylbutyl)butanamide | C16H25NO

2-Ethyl-N-(4-phenylbutyl)butanamide

  • Molecular FormulaC16H25NO
  • Average mass247.376 Da
  • Monoisotopic mass247.193619 Da
  • ChemSpider ID1394552

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

2-Ethyl-N-(4-phenylbutyl)butanamid [German] [ACD/IUPAC Name]
2-Ethyl-N-(4-phenylbutyl)butanamide [ACD/IUPAC Name]
2-Éthyl-N-(4-phénylbutyl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 2-ethyl-N-(4-phenylbutyl)- [ACD/Index Name]
2-Ethyl-N-(4-phenyl-butyl)-butyramide
544465-23-8 [RN]
AC1LXBW4
AGN-PC-0K909C
CHEMBL2141794
HMS2579K09
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41925405 [DBID]
MLS000626997 [DBID]
SMR000272135 [DBID]
ZINC02114828 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 420.8±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 257.1±7.8 °C
    Index of Refraction: 1.498
    Molar Refractivity: 76.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 973.35
    ACD/KOC (pH 5.5): 4792.95
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 973.35
    ACD/KOC (pH 7.4): 4792.96
    Polar Surface Area: 29 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 260.6±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-007  (Modified Grain method)
    Subcooled liquid VP: 1.32E-005 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):  4.482
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3796 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -6.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0227
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6326  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2854
   Biowin6 (MITI Non-Linear Model):   0.2373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3076
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.444 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8512 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.449 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.257E+004
      Log Koc:  4.354 

 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 = 2.669 (BCF = 467.1)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.395E+004  hours   (2665 days)
    Half-Life from Model Lake : 6.978E+005  hours   (2.907E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.079           8.9          1000       
   Water     11.6            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  6.63            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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