ChemSpider 2D Image | N-{2-[2-(4-Fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-3-(4-methoxyphenyl)propanamide | C22H23FN2O2S

N-{2-[2-(4-Fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-3-(4-methoxyphenyl)propanamide

  • Molecular FormulaC22H23FN2O2S
  • Average mass398.494 Da
  • Monoisotopic mass398.146423 Da
  • ChemSpider ID5836274

More details:

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

Benzenepropanamide, N-[2-[2-(4-fluorophenyl)-4-methyl-5-thiazolyl]ethyl]-4-methoxy- [ACD/Index Name]
N-{2-[2-(4-Fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-3-(4-methoxyphenyl)propanamide [ACD/IUPAC Name]
N-{2-[2-(4-Fluorophényl)-4-méthyl-1,3-thiazol-5-yl]éthyl}-3-(4-méthoxyphényl)propanamide [French] [ACD/IUPAC Name]
N-{2-[2-(4-Fluorphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-3-(4-methoxyphenyl)propanamid [German] [ACD/IUPAC Name]
946374-65-8 [RN]
N-(2-(2-(4-fluorophenyl)-4-methylthiazol-5-yl)ethyl)-3-(4-methoxyphenyl)propanamide

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

ZINC05136980 [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: 1.582
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1175.42
ACD/KOC (pH 5.5): 5482.47
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1177.93
ACD/KOC (pH 7.4): 5494.19
Polar Surface Area: 79 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 330.9±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-012  (Modified Grain method)
    Subcooled liquid VP: 5.35E-010 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):  0.09421
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -13.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2539
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5747  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0391
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9602
 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):  7.13E-008 Pa (5.35E-010 mm Hg)
  Log Koa (Koawin est  ): 18.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.1 
       Octanol/air (Koa) model:  1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1724 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.768E+006
      Log Koc:  6.248 

 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 = 3.377 (BCF = 2380)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.989E+011  hours   (4.162E+010 days)
    Half-Life from Model Lake :  1.09E+013  hours   (4.541E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       4.19e-006       5.56         1000       
   Water     2.37            4.32e+003    1000       
   Soil      76.2            8.64e+003    1000       
   Sediment  21.5            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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