ChemSpider 2D Image | N-Octyl-2-phenoxyacetamide | C16H25NO2

N-Octyl-2-phenoxyacetamide

  • Molecular FormulaC16H25NO2
  • Average mass263.375 Da
  • Monoisotopic mass263.188538 Da
  • ChemSpider ID3376890

More details:

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

Acetamide, N-octyl-2-phenoxy- [ACD/Index Name]
N-Octyl-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-Octyl-2-phenoxyacetamide [ACD/IUPAC Name]
N-Octyl-2-phénoxyacétamide [French] [ACD/IUPAC Name]
MFCD01338441
N-Octyl-2-phenoxy-acetamide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 432.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 215.2±24.0 °C
    Index of Refraction: 1.496
    Molar Refractivity: 78.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.74
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1166.67
    ACD/KOC (pH 5.5): 5456.57
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1166.67
    ACD/KOC (pH 7.4): 5456.57
    Polar Surface Area: 38 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 267.9±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-007  (Modified Grain method)
    Subcooled liquid VP: 4.53E-006 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):  3.031
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.573E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -6.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2007
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8251  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0242  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6873
   Biowin6 (MITI Non-Linear Model):   0.7662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0021
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000604 Pa (4.53E-006 mm Hg)
  Log Koa (Koawin est  ): 11.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00497 
       Octanol/air (Koa) model:  0.0324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3686 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.008E+004
      Log Koc:  4.004 

 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 = 1.742 (BCF = 55.22)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.737E+005  hours   (7238 days)
    Half-Life from Model Lake : 1.895E+006  hours   (7.896E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0891          5.79         1000       
   Water     16.1            360          1000       
   Soil      78              720          1000       
   Sediment  5.77            3.24e+003    0          
     Persistence Time: 740 hr

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