ChemSpider 2D Image | N-(4-Fluorophenyl)-10-undecenamide | C17H24FNO

N-(4-Fluorophenyl)-10-undecenamide

  • Molecular FormulaC17H24FNO
  • Average mass277.377 Da
  • Monoisotopic mass277.184204 Da
  • ChemSpider ID3319583

More details:

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

10-Undecenamide, N-(4-fluorophenyl)- [ACD/Index Name]
N-(4-Fluorophenyl)-10-undecenamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-10-undécénamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-10-undecenamid [German] [ACD/IUPAC Name]
N-(4-fluorophenyl)undec-10-enamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 425.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.4±26.8 °C
Index of Refraction: 1.518
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3892.18
ACD/KOC (pH 5.5): 12925.66
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3892.23
ACD/KOC (pH 7.4): 12925.81
Polar Surface Area: 29 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 270.4±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-007  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  0.2827
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.809E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -5.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0156
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1250  (months      )
   Biowin4 (Primary Survey Model) :   3.6664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4777
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1262
 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):  0.000756 Pa (5.67E-006 mm Hg)
  Log Koa (Koawin est  ): 11.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00397 
       Octanol/air (Koa) model:  0.0332 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  0.726 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0471 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.914 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.597E+004
      Log Koc:  4.203 

 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 = 2.599 (BCF = 397.5)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+004  hours   (591.5 days)
    Half-Life from Model Lake :  1.55E+005  hours   (6458 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.0515          4.65         1000       
   Water     4.66            1.44e+003    1000       
   Soil      49              2.88e+003    1000       
   Sediment  46.3            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

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