ChemSpider 2D Image | 4-[(4-Chlorophenyl)sulfanyl]-N-[4-(4-methyl-1-piperazinyl)phenyl]butanamide | C21H26ClN3OS

4-[(4-Chlorophenyl)sulfanyl]-N-[4-(4-methyl-1-piperazinyl)phenyl]butanamide

  • Molecular FormulaC21H26ClN3OS
  • Average mass403.969 Da
  • Monoisotopic mass403.148499 Da
  • ChemSpider ID7786072

More details:

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

4-[(4-Chlorophenyl)sulfanyl]-N-[4-(4-methyl-1-piperazinyl)phenyl]butanamide [ACD/IUPAC Name]
4-[(4-Chlorophényl)sulfanyl]-N-[4-(4-méthyl-1-pipérazinyl)phényl]butanamide [French] [ACD/IUPAC Name]
4-[(4-Chlorphenyl)sulfanyl]-N-[4-(4-methyl-1-piperazinyl)phenyl]butanamid [German] [ACD/IUPAC Name]
Butanamide, 4-[(4-chlorophenyl)thio]-N-[4-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
4-[(4-CHLOROPHENYL)SULFANYL]-N-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]BUTANAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 612.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.0±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 115.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 8.89
ACD/KOC (pH 5.5): 40.33
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 418.38
ACD/KOC (pH 7.4): 1897.49
Polar Surface Area: 61 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 320.1±5.0 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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-012  (Modified Grain method)
    Subcooled liquid VP: 8.58E-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):  0.679
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.170E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -14.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1724
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5360  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7290  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2332
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5289
 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):  1.14E-007 Pa (8.58E-010 mm Hg)
  Log Koa (Koawin est  ): 18.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.2 
       Octanol/air (Koa) model:  1.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6395 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.389E+005
      Log Koc:  5.378 

 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 = 2.573 (BCF = 373.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.484E+013  hours   (6.183E+011 days)
    Half-Life from Model Lake : 1.619E+014  hours   (6.745E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       2.15e-007       1.25         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.13            3.89e+004    0          
     Persistence Time: 8.33e+003 hr

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