ChemSpider 2D Image | 2-Ethyl-N-(pentafluorophenyl)hexanamide | C14H16F5NO

2-Ethyl-N-(pentafluorophenyl)hexanamide

  • Molecular FormulaC14H16F5NO
  • Average mass309.275 Da
  • Monoisotopic mass309.115204 Da
  • ChemSpider ID3344257

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

2-Ethyl-N-(pentafluorophenyl)hexanamide [ACD/IUPAC Name]
2-Éthyl-N-(pentafluorophényl)hexanamide [French] [ACD/IUPAC Name]
2-Ethyl-N-(pentafluorphenyl)hexanamid [German] [ACD/IUPAC Name]
Hexanamide, 2-ethyl-N-(2,3,4,5,6-pentafluorophenyl)- [ACD/Index Name]
(2R)-2-ethyl-N-(2,3,4,5,6-pentafluorophenyl)hexanamide
2-Ethyl-hexanoic acid pentafluorophenyl-amide
2-ethyl-N-(2,3,4,5,6-pentafluorophenyl)hexanamide
354537-48-7 [RN]
AC1N4MZV
AGN-PC-0K8T1Y
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15359573 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 326.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 151.0±27.9 °C
    Index of Refraction: 1.474
    Molar Refractivity: 68.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 798.14
    ACD/KOC (pH 5.5): 4158.21
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 796.24
    ACD/KOC (pH 7.4): 4148.28
    Polar Surface Area: 29 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 33.1±3.0 dyne/cm
    Molar Volume: 243.0±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-006  (Modified Grain method)
    Subcooled liquid VP: 9.93E-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):  5.573
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.784E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -5.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.1311
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7251  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.9433  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1534
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2706
 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):  0.0132 Pa (9.93E-005 mm Hg)
  Log Koa (Koawin est  ): 9.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000227 
       Octanol/air (Koa) model:  0.000582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00812 
       Mackay model           :  0.0178 
       Octanol/air (Koa) model:  0.0445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9699 E-12 cm3/molecule-sec
      Half-Life =     0.766 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.861E+004
      Log Koc:  4.270 

 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 = 2.265 (BCF = 184.2)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.409E+004  hours   (587 days)
    Half-Life from Model Lake : 1.538E+005  hours   (6409 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.0685          18.4         1000       
   Water     5.35            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  1.53            3.89e+004    0          
     Persistence Time: 5.88e+003 hr

    Click to predict properties on the Chemicalize site


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