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Search term: MF = 'C_{15}H_{22}ClN_{3}O_{4}S'
ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide | C15H22ClN3O4S

N-(5-Chloro-2-methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide

  • Molecular FormulaC15H22ClN3O4S
  • Average mass375.871 Da
  • Monoisotopic mass375.101959 Da
  • ChemSpider ID971165

More details:

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

Methanesulfonamide, N-(5-chloro-2-methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]- [ACD/Index Name]
N-(5-Chlor-2-methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methansulfonamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)-N-[2-(4-méthyl-1-pipérazinyl)-2-oxoéthyl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-(5-chloro-2-methoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
501913-52-6 [RN]
AGN-PC-0K14FW
AKOS000594546
Ambcb6467918
MCULE-3236753702
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02903806 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 551.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 287.2±32.9 °C
    Index of Refraction: 1.585
    Molar Refractivity: 93.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): -0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.59
    ACD/LogD (pH 7.4): 0.85
    ACD/BCF (pH 7.4): 2.47
    ACD/KOC (pH 7.4): 63.23
    Polar Surface Area: 79 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 279.2±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-010  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  1030
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.21e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.367E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -12.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5230
   Biowin2 (Non-Linear Model)     :   0.1642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7948  (months      )
   Biowin4 (Primary Survey Model) :   3.1347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0087
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0100
 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):  5.85E-006 Pa (4.39E-008 mm Hg)
  Log Koa (Koawin est  ): 13.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  7.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.0137 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  515.2
      Log Koc:  2.712 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.557E+011  hours   (1.065E+010 days)
    Half-Life from Model Lake : 2.789E+012  hours   (1.162E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.41e-006       1.99         1000       
   Water     45.9            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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