ChemSpider 2D Image | 2-(4-Methoxyphenyl)-N-[4-(4-pyridinyl)-1,3-thiazol-2-yl]acetamide | C17H15N3O2S

2-(4-Methoxyphenyl)-N-[4-(4-pyridinyl)-1,3-thiazol-2-yl]acetamide

  • Molecular FormulaC17H15N3O2S
  • Average mass325.385 Da
  • Monoisotopic mass325.088501 Da
  • ChemSpider ID1592022

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

2-(4-Methoxyphenyl)-N-[4-(4-pyridinyl)-1,3-thiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-N-[4-(4-pyridinyl)-1,3-thiazol-2-yl]acetamide [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-N-[4-(4-pyridinyl)-1,3-thiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, 4-methoxy-N-[4-(4-pyridinyl)-2-thiazolyl]- [ACD/Index Name]
2-(4-methoxyphenyl)-N-(4-(pyridin-4-yl)thiazol-2-yl)acetamide
2-(4-methoxyphenyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
2-(4-Methoxy-phenyl)-N-(4-pyridin-4-yl-3H-thiazol-2-ylidene)-acetamide
2-(4-Methoxy-phenyl)-N-(4-pyridin-4-yl-thiazol-2-yl)-acetamide
2-(4-methoxyphenyl)-N-[(2Z)-4-(pyridin-4-yl)-1,3-thiazol-2(3H)-ylidene]acetamide
2-(4-methoxyphenyl)-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02660111 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.652
    Molar Refractivity: 90.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 63.41
    ACD/KOC (pH 5.5): 678.44
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 62.31
    ACD/KOC (pH 7.4): 666.68
    Polar Surface Area: 92 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 248.4±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-011  (Modified Grain method)
    Subcooled liquid VP: 5.16E-009 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):  15.66
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  387.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.870E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -16.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8348
   Biowin2 (Non-Linear Model)     :   0.9061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0788  (months      )
   Biowin4 (Primary Survey Model) :   3.5736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0512
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0271
 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):  6.88E-007 Pa (5.16E-009 mm Hg)
  Log Koa (Koawin est  ): 19.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36 
       Octanol/air (Koa) model:  4.61E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6439 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.330 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.341E+004
      Log Koc:  4.369 

 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 = 1.775 (BCF = 59.53)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.005E+014  hours   (2.086E+013 days)
    Half-Life from Model Lake :  5.46E+015  hours   (2.275E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       2.69e-009       8.66         1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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