ChemSpider 2D Image | N-Decyl-2-phenylbutanamide | C20H33NO

N-Decyl-2-phenylbutanamide

  • Molecular FormulaC20H33NO
  • Average mass303.482 Da
  • Monoisotopic mass303.256226 Da
  • ChemSpider ID2927122

More details:

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

Benzeneacetamide, N-decyl-α-ethyl- [ACD/Index Name]
N-Decyl-2-phenylbutanamid [German] [ACD/IUPAC Name]
N-Decyl-2-phenylbutanamide [ACD/IUPAC Name]
N-Décyl-2-phénylbutanamide [French] [ACD/IUPAC Name]
MFCD00849124
N-Decyl-2-phenyl-butyramide

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 454.8±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 281.5±7.8 °C
    Index of Refraction: 1.493
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.20
    ACD/LogD (pH 5.5): 6.62
    ACD/BCF (pH 5.5): 63102.97
    ACD/KOC (pH 5.5): 94941.60
    ACD/LogD (pH 7.4): 6.62
    ACD/BCF (pH 7.4): 63103.04
    ACD/KOC (pH 7.4): 94941.71
    Polar Surface Area: 29 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 34.6±3.0 dyne/cm
    Molar Volume: 327.0±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-008  (Modified Grain method)
    Subcooled liquid VP: 9.64E-007 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):  0.0451
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.922E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -5.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1044
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8207  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4622
   Biowin6 (MITI Non-Linear Model):   0.4618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2891
 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):  0.000129 Pa (9.64E-007 mm Hg)
  Log Koa (Koawin est  ): 12.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6431 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.666E+005
      Log Koc:  5.426 

 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 = 2.682 (BCF = 480.8)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.282E+004  hours   (950.8 days)
    Half-Life from Model Lake : 2.491E+005  hours   (1.038E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.0791          8.11         1000       
   Water     2.78            900          1000       
   Soil      36.5            1.8e+003     1000       
   Sediment  60.7            8.1e+003     0          
     Persistence Time: 3.04e+003 hr

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