ChemSpider 2D Image | 3-(4-Fluorophenyl)-3-(2-furyl)-N-(1,3-thiazol-2-yl)propanamide | C16H13FN2O2S

3-(4-Fluorophenyl)-3-(2-furyl)-N-(1,3-thiazol-2-yl)propanamide

  • Molecular FormulaC16H13FN2O2S
  • Average mass316.350 Da
  • Monoisotopic mass316.068176 Da
  • ChemSpider ID2407678

More details:

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

2-Furanpropanamide, β-(4-fluorophenyl)-N-2-thiazolyl- [ACD/Index Name]
3-(4-Fluorophenyl)-3-(2-furyl)-N-(1,3-thiazol-2-yl)propanamide [ACD/IUPAC Name]
3-(4-Fluorophényl)-3-(2-furyl)-N-(1,3-thiazol-2-yl)propanamide [French] [ACD/IUPAC Name]
3-(4-Fluorphenyl)-3-(2-furyl)-N-(1,3-thiazol-2-yl)propanamid [German] [ACD/IUPAC Name]
3-(4-fluorophenyl)-3-(2-furyl)-N-1,3-thiazol-2-ylpropanamide
3-(4-fluorophenyl)-3-(furan-2-yl)-N-(1,3-thiazol-2-yl)propanamide
3-(4-Fluoro-phenyl)-3-furan-2-yl-N-thiazol-2-yl-propionamide
381170-06-5 [RN]

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

BAS 07246662 [DBID]
ChemDiv2_004448 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 342.26
    ACD/KOC (pH 5.5): 2267.27
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 336.58
    ACD/KOC (pH 7.4): 2229.62
    Polar Surface Area: 83 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 233.3±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  2.296
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.741 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.094E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -11.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0518
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9641  (months      )
   Biowin4 (Primary Survey Model) :   3.5417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0286
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6460
 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):  2.44E-005 Pa (1.83E-007 mm Hg)
  Log Koa (Koawin est  ): 15.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  2.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.816 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.3668 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.103 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.862 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.438E+004
      Log Koc:  4.735 

 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 = 2.575 (BCF = 375.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.356E+010  hours   (9.817E+008 days)
    Half-Life from Model Lake :  2.57E+011  hours   (1.071E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       1.48e-006       2.21         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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