ChemSpider 2D Image | N-[4-(4-Butyryl-1-piperazinyl)phenyl]-2-(2,4-dichlorophenoxy)acetamide | C22H25Cl2N3O3

N-[4-(4-Butyryl-1-piperazinyl)phenyl]-2-(2,4-dichlorophenoxy)acetamide

  • Molecular FormulaC22H25Cl2N3O3
  • Average mass450.358 Da
  • Monoisotopic mass449.127289 Da
  • ChemSpider ID2222561

More details:

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

Acetamide, 2-(2,4-dichlorophenoxy)-N-[4-[4-(1-oxobutyl)-1-piperazinyl]phenyl]- [ACD/Index Name]
N-[4-(4-Butyryl-1-piperazinyl)phenyl]-2-(2,4-dichlorophenoxy)acetamide [ACD/IUPAC Name]
N-[4-(4-Butyryl-1-pipérazinyl)phényl]-2-(2,4-dichlorophénoxy)acétamide [French] [ACD/IUPAC Name]
N-[4-(4-Butyryl-1-piperazinyl)phenyl]-2-(2,4-dichlorphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(4-Butyrylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
688331-91-1 [RN]
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
N-[4-(4-Butyryl-piperazin-1-yl)-phenyl]-2-(2,4-dichloro-phenoxy)-acetamide

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

ZINC04121224 [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: 692.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.5±3.0 kJ/mol
    Flash Point: 372.9±31.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 118.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.80
    ACD/BCF (pH 5.5): 444.84
    ACD/KOC (pH 5.5): 2694.46
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 469.39
    ACD/KOC (pH 7.4): 2843.16
    Polar Surface Area: 62 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 342.4±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-013  (Modified Grain method)
    Subcooled liquid VP: 4.26E-011 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):  0.2923
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.108E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -13.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5152
   Biowin2 (Non-Linear Model)     :   0.1182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3694  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0673  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0334
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1507
 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):  5.68E-009 Pa (4.26E-011 mm Hg)
  Log Koa (Koawin est  ): 17.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  528 
       Octanol/air (Koa) model:  6.64E+004 
   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 = 133.2316 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.963 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    :  5.901E+004
      Log Koc:  4.771 

 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 = 2.641 (BCF = 437.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.275E+011  hours   (2.615E+010 days)
    Half-Life from Model Lake : 6.846E+012  hours   (2.852E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.000121        1.93         1000       
   Water     3.75            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.85            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

    Click to predict properties on the Chemicalize site


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