ChemSpider 2D Image | N-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]hexanamide | C15H17FN2OS

N-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]hexanamide

  • Molecular FormulaC15H17FN2OS
  • Average mass292.372 Da
  • Monoisotopic mass292.104553 Da
  • ChemSpider ID3829253

More details:

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

Hexanamide, N-[4-(4-fluorophenyl)-2-thiazolyl]- [ACD/Index Name]
N-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]hexanamide [ACD/IUPAC Name]
N-[4-(4-Fluorophényl)-1,3-thiazol-2-yl]hexanamide [French] [ACD/IUPAC Name]
N-[4-(4-Fluorphenyl)-1,3-thiazol-2-yl]hexanamid [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.580
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1423.87
ACD/KOC (pH 5.5): 6292.26
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1414.83
ACD/KOC (pH 7.4): 6252.30
Polar Surface Area: 70 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 240.7±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-009  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  1.129
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.693E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -10.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1169
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9139  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2255
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5023
 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):  3.89E-005 Pa (2.92E-007 mm Hg)
  Log Koa (Koawin est  ): 15.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0771 
       Octanol/air (Koa) model:  296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7534 E-12 cm3/molecule-sec
      Half-Life =     0.995 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.532E+004
      Log Koc:  4.185 

 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 = 2.979 (BCF = 953.8)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.206E+008  hours   (3.419E+007 days)
    Half-Life from Model Lake : 8.952E+009  hours   (3.73E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       3.88e-005       23.9         1000       
   Water     9.1             900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement