ChemSpider 2D Image | N-(2-Methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide | C15H23N3O4S

N-(2-Methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide

  • Molecular FormulaC15H23N3O4S
  • Average mass341.426 Da
  • Monoisotopic mass341.140930 Da
  • ChemSpider ID787845

More details:

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

Methanesulfonamide, N-(2-methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]- [ACD/Index Name]
N-(2-Methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methanesulfonamide [ACD/IUPAC Name]
N-(2-Méthoxyphényl)-N-[2-(4-méthyl-1-pipérazinyl)-2-oxoéthyl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-(2-Methoxyphenyl)-N-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]methansulfonamid [German] [ACD/IUPAC Name]
641994-58-3 [RN]
AC1LI9OC
AGN-PC-0JXTDN
CBKinase1_004939
CBKinase1_017339
MolPort-002-006-407
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/42143801 [DBID]
BAS 06740736 [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: 515.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.6±32.9 °C
    Index of Refraction: 1.578
    Molar Refractivity: 88.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.14
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.16
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 30.30
    Polar Surface Area: 79 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 267.2±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.3E-007 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):  289.9
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4068e+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 :   5.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.851E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -12.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7218
   Biowin2 (Non-Linear Model)     :   0.7062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0775  (months      )
   Biowin4 (Primary Survey Model) :   3.3497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0958
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7031
 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):  1.73E-005 Pa (1.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  1.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.862 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.7074 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.897 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  318.1
      Log Koc:  2.503 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.806E+011  hours   (7.525E+009 days)
    Half-Life from Model Lake :  1.97E+012  hours   (8.209E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.95e-007       1.93         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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