ChemSpider 2D Image | 2-(4-Ethylphenoxy)-N-{4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}acetamide | C25H27N3O3S

2-(4-Ethylphenoxy)-N-{4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}acetamide

  • Molecular FormulaC25H27N3O3S
  • Average mass449.565 Da
  • Monoisotopic mass449.177307 Da
  • ChemSpider ID3001282

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

2-(4-Ethylphenoxy)-N-{4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}acetamid [German] [ACD/IUPAC Name]
2-(4-Ethylphenoxy)-N-{4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}acetamide [ACD/IUPAC Name]
2-(4-Éthylphénoxy)-N-{4-[4-(2-thiénylcarbonyl)-1-pipérazinyl]phényl}acétamide [French] [ACD/IUPAC Name]
2-(4-Ethylphenoxy)-N-{4-[4-(2-thienylcarbonyl)piperazin-1-yl]phenyl}acetamide
Acetamide, 2-(4-ethylphenoxy)-N-[4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
2-(4-ethylphenoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]acetamide
2-(4-ethylphenoxy)-N-{4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]phenyl}acetamide
2-(4-Ethyl-phenoxy)-N-{4-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-phenyl}-acetamide
2-(4-ETHYLPHENOXY)-N-{4-[4-(THIOPHENE-2-CARBONYL)PIPERAZIN-1-YL]PHENYL}ACETAMIDE
674350-41-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04109625 [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: 710.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.9±3.0 kJ/mol
    Flash Point: 383.6±32.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 128.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 372.61
    ACD/KOC (pH 5.5): 2361.61
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 400.08
    ACD/KOC (pH 7.4): 2535.72
    Polar Surface Area: 90 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 353.6±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-015  (Modified Grain method)
    Subcooled liquid VP: 3.58E-012 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):  0.4375
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.815E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -13.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9351
   Biowin2 (Non-Linear Model)     :   0.9315
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7095  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3306  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0982
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9017
 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):  4.77E-010 Pa (3.58E-012 mm Hg)
  Log Koa (Koawin est  ): 18.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28E+003 
       Octanol/air (Koa) model:  2.58E+005 
   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 = 162.7144 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 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    :  9.997E+004
      Log Koc:  5.000 

 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 = 2.487 (BCF = 307.1)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.855E+012  hours   (1.606E+011 days)
    Half-Life from Model Lake : 4.206E+013  hours   (1.752E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.000265        1.58         1000       
   Water     3.96            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.45            3.89e+004    0          
     Persistence Time: 8.12e+003 hr

    Click to predict properties on the Chemicalize site


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