ChemSpider 2D Image | N-{2-[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-2-(4-ethoxyphenyl)acetamide | C22H23ClN2O2S

N-{2-[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-2-(4-ethoxyphenyl)acetamide

  • Molecular FormulaC22H23ClN2O2S
  • Average mass414.948 Da
  • Monoisotopic mass414.116882 Da
  • ChemSpider ID5836215

More details:

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

Benzeneacetamide, N-[2-[2-(4-chlorophenyl)-4-methyl-5-thiazolyl]ethyl]-4-ethoxy- [ACD/Index Name]
N-{2-[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-2-(4-ethoxyphenyl)acetamide [ACD/IUPAC Name]
N-{2-[2-(4-Chlorophényl)-4-méthyl-1,3-thiazol-5-yl]éthyl}-2-(4-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
N-{2-[2-(4-Chlorphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}-2-(4-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
946250-40-4 [RN]
N-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)ethyl)-2-(4-ethoxyphenyl)acetamide

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

ZINC05136912 [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: 1.596
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4776.00
ACD/KOC (pH 5.5): 14959.88
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4781.31
ACD/KOC (pH 7.4): 14976.50
Polar Surface Area: 79 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 338.6±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-013  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.03109
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.412E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -13.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8736
   Biowin2 (Non-Linear Model)     :   0.8547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7387  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1607  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0993
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3624
 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):  1.99E-008 Pa (1.49E-010 mm Hg)
  Log Koa (Koawin est  ): 19.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  151 
       Octanol/air (Koa) model:  4.43E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9566 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.733 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 = 3.718 (BCF = 5230)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.601E+012  hours   (6.67E+010 days)
    Half-Life from Model Lake : 1.746E+013  hours   (7.277E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       8.64e-006       5.47         1000       
   Water     1.55            4.32e+003    1000       
   Soil      65.4            8.64e+003    1000       
   Sediment  33.1            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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