ChemSpider 2D Image | N-{[4-(4-Butyryl-1-piperazinyl)phenyl]carbamothioyl}-2-(2-chlorophenoxy)acetamide | C23H27ClN4O3S

N-{[4-(4-Butyryl-1-piperazinyl)phenyl]carbamothioyl}-2-(2-chlorophenoxy)acetamide

  • Molecular FormulaC23H27ClN4O3S
  • Average mass475.004 Da
  • Monoisotopic mass474.149231 Da
  • ChemSpider ID2521636

More details:

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

Acetamide, 2-(2-chlorophenoxy)-N-[[[4-[4-(1-oxobutyl)-1-piperazinyl]phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[4-(4-Butyryl-1-piperazinyl)phenyl]carbamothioyl}-2-(2-chlorophenoxy)acetamide [ACD/IUPAC Name]
N-{[4-(4-Butyryl-1-pipérazinyl)phényl]carbamothioyl}-2-(2-chlorophénoxy)acétamide [French] [ACD/IUPAC Name]
N-{[4-(4-Butyryl-1-piperazinyl)phenyl]carbamothioyl}-2-(2-chlorphenoxy)acetamid [German] [ACD/IUPAC Name]
N-{[4-(4-Butyrylpiperazin-1-yl)phenyl]carbamothioyl}-2-(2-chlorophenoxy)acetamide
1-[4-(4-Butyryl-piperazin-1-yl)-phenyl]-3-[2-(2-chloro-phenoxy)-acetyl]-thiourea
3-[4-(4-BUTANOYLPIPERAZIN-1-YL)PHENYL]-1-[2-(2-CHLOROPHENOXY)ACETYL]THIOUREA
637302-23-9 [RN]
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide
N-{[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl}-2-(2-chlorophenoxy)acetamide

    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: 1.637
    Molar Refractivity: 129.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 48.70
    ACD/KOC (pH 5.5): 557.87
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 36.22
    ACD/KOC (pH 7.4): 414.90
    Polar Surface Area: 106 Å2
    Polarizability: 51.3±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 360.8±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-015  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.2879
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.146E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -14.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8961
   Biowin2 (Non-Linear Model)     :   0.9127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4673  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0888
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4118
 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):  2.16E-010 Pa (1.62E-012 mm Hg)
  Log Koa (Koawin est  ): 18.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+004 
       Octanol/air (Koa) model:  7.11E+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 = 260.2329 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.593 Min
   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    :  1.594E+004
      Log Koc:  4.202 

 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 = 2.506 (BCF = 320.4)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+013  hours   (4.358E+011 days)
    Half-Life from Model Lake : 1.141E+014  hours   (4.754E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000229        0.986        1000       
   Water     3.95            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.58            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

    Click to predict properties on the Chemicalize site


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