ChemSpider 2D Image | N-(2,5-Dichlorophenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide | C15H21Cl2N3O3S

N-(2,5-Dichlorophenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide

  • Molecular FormulaC15H21Cl2N3O3S
  • Average mass394.316 Da
  • Monoisotopic mass393.068054 Da
  • ChemSpider ID930189

More details:

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

Methanesulfonamide, N-(2,5-dichlorophenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]- [ACD/Index Name]
N-(2,5-Dichlorophenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide [ACD/IUPAC Name]
N-(2,5-Dichlorophényl)-N-[2-(4-éthyl-1-pipérazinyl)-2-oxoéthyl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-(2,5-Dichlorphenyl)-N-[2-(4-ethyl-1-piperazinyl)-2-oxoethyl]methansulfonamid [German] [ACD/IUPAC Name]
678535-33-6 [RN]
N-(2,5-dichlorophenyl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
N-(2,5-Dichloro-phenyl)-N-[2-(4-ethyl-piperazin-1-yl)-2-oxo-ethyl]-methanesulfonamide

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

BAS 07782816 [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: 547.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.0±32.9 °C
    Index of Refraction: 1.594
    Molar Refractivity: 96.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 3.28
    ACD/KOC (pH 5.5): 42.49
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.16
    ACD/KOC (pH 7.4): 377.55
    Polar Surface Area: 69 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 284.7±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.99E-008 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):  99.68
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -11.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1999
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6056  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8656  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2036
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4847
 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):  3.99E-006 Pa (2.99E-008 mm Hg)
  Log Koa (Koawin est  ): 13.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  4.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.7675 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2265
      Log Koc:  3.355 

 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 = 0.673 (BCF = 4.708)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.575E+010  hours   (6.564E+008 days)
    Half-Life from Model Lake : 1.719E+011  hours   (7.161E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.71e-005       1.96         1000       
   Water     29.6            4.32e+003    1000       
   Soil      70.3            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.5e+003 hr

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