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

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

  • Molecular FormulaC19H22ClN3O3S
  • Average mass407.914 Da
  • Monoisotopic mass407.107025 Da
  • ChemSpider ID4958980

More details:

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

Acetamide, N-[4-[[4-(3-chloro-2-methylphenyl)-1-piperazinyl]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[4-(3-Chlor-2-methylphenyl)-1-piperazinyl]sulfonyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[4-(3-Chloro-2-methylphenyl)-1-piperazinyl]sulfonyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[4-(3-Chloro-2-méthylphényl)-1-pipérazinyl]sulfonyl}phényl)acétamide [French] [ACD/IUPAC Name]
N-(4-{[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
876723-19-2 [RN]
AC1O5EAP
AGN-PC-0LTP1V
AKOS000604359
AP-263/42373837
More...

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

BAS 10304093 [DBID]
ZINC04384906 [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: 1.628
    Molar Refractivity: 107.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 243.70
    ACD/KOC (pH 5.5): 1749.04
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 258.37
    ACD/KOC (pH 7.4): 1854.36
    Polar Surface Area: 78 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 301.3±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.14  (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):  1.673
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.999E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -13.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4305
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7073  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9428  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2751
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8083
 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  ): 17.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  122 
       Octanol/air (Koa) model:  2.66E+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 = 172.0092 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 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    :  2.734E+004
      Log Koc:  4.437 

 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 = 2.197 (BCF = 157.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.096E+011  hours   (3.79E+010 days)
    Half-Life from Model Lake : 9.923E+012  hours   (4.135E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       1.84e-005       1.49         1000       
   Water     4.34            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.973           3.89e+004    0          
     Persistence Time: 7.89e+003 hr

    Click to predict properties on the Chemicalize site


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