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Search term: MF = 'C_{19}H_{22}ClN_{3}O_{3}S'
ChemSpider 2D Image | N-(4-{[4-(4-Chlorobenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamide | C19H22ClN3O3S

N-(4-{[4-(4-Chlorobenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamide

  • Molecular FormulaC19H22ClN3O3S
  • Average mass407.914 Da
  • Monoisotopic mass407.107025 Da
  • ChemSpider ID2176845

More details:

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

Acetamide, N-[4-[[4-[(4-chlorophenyl)methyl]-1-piperazinyl]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(4-Chlorbenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[4-(4-Chlorobenzyl)-1-piperazinyl]sulfonyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[4-(4-Chlorobenzyl)-1-pipérazinyl]sulfonyl}phényl)acétamide [French] [ACD/IUPAC Name]
429623-97-2 [RN]
N-(4-{[4-(4-chlorobenzyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
N-(4-{4-[(4-CHLOROPHENYL)METHYL]PIPERAZIN-1-YLSULFONYL}PHENYL)ACETAMIDE
N-[4-({4-[(4-CHLOROPHENYL)METHYL]PIPERAZIN-1-YL}SULFONYL)PHENYL]ACETAMIDE
N-[4-({4-[(4-chlorophenyl)methyl]piperazinyl}sulfonyl)phenyl]acetamide
N-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03152569 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.634
    Molar Refractivity: 107.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 69.91
    ACD/KOC (pH 5.5): 655.63
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 100.35
    ACD/KOC (pH 7.4): 941.02
    Polar Surface Area: 78 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 299.2±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-013  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  11.3
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  127.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.959E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -14.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3758
   Biowin2 (Non-Linear Model)     :   0.0130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7821  (months      )
   Biowin4 (Primary Survey Model) :   3.0113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3641
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5393
 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):  2.47E-008 Pa (1.85E-010 mm Hg)
  Log Koa (Koawin est  ): 17.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  9.14E+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 = 121.8500 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 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    :  2.199E+004
      Log Koc:  4.342 

 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 = 1.449 (BCF = 28.13)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.92E+013  hours   (1.217E+012 days)
    Half-Life from Model Lake : 3.185E+014  hours   (1.327E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       1.76e-006       2.11         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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