ChemSpider 2D Image | N-Cyclooctyl-2-phenoxybutanamide | C18H27NO2

N-Cyclooctyl-2-phenoxybutanamide

  • Molecular FormulaC18H27NO2
  • Average mass289.413 Da
  • Monoisotopic mass289.204193 Da
  • ChemSpider ID2128710

More details:

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

Butanamide, N-cyclooctyl-2-phenoxy- [ACD/Index Name]
N-Cyclooctyl-2-phenoxybutanamid [German] [ACD/IUPAC Name]
N-Cyclooctyl-2-phenoxybutanamide [ACD/IUPAC Name]
N-Cyclooctyl-2-phénoxybutanamide [French] [ACD/IUPAC Name]
(2S)-N-Cyclooctyl-2-phenoxybutanamide [ACD/IUPAC Name]
329220-93-1 [RN]
AC1MEC0Q
AGN-PC-0JUQXP
AKOS003241353
AKOS022164798
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11369322 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 472.9±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.8±22.9 °C
    Index of Refraction: 1.524
    Molar Refractivity: 85.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.09
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1509.62
    ACD/KOC (pH 5.5): 6561.92
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1509.62
    ACD/KOC (pH 7.4): 6561.92
    Polar Surface Area: 38 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 40.1±5.0 dyne/cm
    Molar Volume: 280.0±5.0 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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.5196
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.151E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -6.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0799
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3637
   Biowin6 (MITI Non-Linear Model):   0.2414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8328
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 11.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6557 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6600
      Log Koc:  3.820 

 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 = 3.299 (BCF = 1989)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.344E+005  hours   (9765 days)
    Half-Life from Model Lake : 2.557E+006  hours   (1.065E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0312          4.03         1000       
   Water     7.92            900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  27.2            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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