ChemSpider 2D Image | 2-Ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide | C15H17FN2OS

2-Ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide

  • Molecular FormulaC15H17FN2OS
  • Average mass292.372 Da
  • Monoisotopic mass292.104553 Da
  • ChemSpider ID775983

More details:

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

2-Ethyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide [ACD/IUPAC Name]
2-Éthyl-N-[4-(4-fluorophényl)-1,3-thiazol-2-yl]butanamide [French] [ACD/IUPAC Name]
2-Ethyl-N-[4-(4-fluorphenyl)-1,3-thiazol-2-yl]butanamid [German] [ACD/IUPAC Name]
Butanamide, 2-ethyl-N-[4-(4-fluorophenyl)-2-thiazolyl]- [ACD/Index Name]
2-ethyl-N-[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]butanamide
2-Ethyl-N-[4-(4-fluoro-phenyl)-thiazol-2-yl]-butyramide
MFCD03375554

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

ZINC00461563 [DBID]

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: 1.579
Molar Refractivity: 80.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 804.21
ACD/KOC (pH 5.5): 4180.44
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 799.67
ACD/KOC (pH 7.4): 4156.86
Polar Surface Area: 70 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 241.1±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.1E-009  (Modified Grain method)
    Subcooled liquid VP: 4.36E-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):  1.304
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.435 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]:  2.390E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -10.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0085
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0919  (months      )
   Biowin4 (Primary Survey Model) :   3.6448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0764
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4820
 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):  5.81E-005 Pa (4.36E-007 mm Hg)
  Log Koa (Koawin est  ): 15.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5033 E-12 cm3/molecule-sec
      Half-Life =     0.855 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.439E+004
      Log Koc:  4.158 

 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 = 2.923 (BCF = 837.2)
       log Kow used: 4.70 (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:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       1.85e-005       20.5         1000       
   Water     7.17            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

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