ChemSpider 2D Image | N-{3-Chloro-4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}-2-(4-ethylphenoxy)acetamide | C25H26ClN3O3S

N-{3-Chloro-4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}-2-(4-ethylphenoxy)acetamide

  • Molecular FormulaC25H26ClN3O3S
  • Average mass484.010 Da
  • Monoisotopic mass483.138336 Da
  • ChemSpider ID1655094

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

Acetamide, N-[3-chloro-4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl]-2-(4-ethylphenoxy)- [ACD/Index Name]
N-{3-Chlor-4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}-2-(4-ethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(2-thienylcarbonyl)-1-piperazinyl]phenyl}-2-(4-ethylphenoxy)acetamide [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(2-thiénylcarbonyl)-1-pipérazinyl]phényl}-2-(4-éthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-{3-Chloro-4-[4-(2-thienylcarbonyl)piperazin-1-yl]phenyl}-2-(4-ethylphenoxy)acetamide
708292-99-3 [RN]
AC1M3L02
AGN-PC-0KDHT8
AKOS000473796
AP-970/42777297
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02861306 [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: 721.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.4±3.0 kJ/mol
    Flash Point: 390.3±32.9 °C
    Index of Refraction: 1.648
    Molar Refractivity: 133.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1783.55
    ACD/KOC (pH 5.5): 7370.99
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1802.78
    ACD/KOC (pH 7.4): 7450.46
    Polar Surface Area: 90 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 365.5±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-015  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.07445
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05419 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -14.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7363
   Biowin2 (Non-Linear Model)     :   0.5263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4268  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1155  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2028
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2085
 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):  1.52E-010 Pa (1.14E-012 mm Hg)
  Log Koa (Koawin est  ): 18.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+004 
       Octanol/air (Koa) model:  1.52E+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 = 108.4330 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.184 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    :  1.653E+005
      Log Koc:  5.218 

 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 = 2.984 (BCF = 962.8)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.412E+012  hours   (2.255E+011 days)
    Half-Life from Model Lake : 5.904E+013  hours   (2.46E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.000583        2.37         1000       
   Water     3.29            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.71            3.89e+004    0          
     Persistence Time: 8.82e+003 hr

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