ChemSpider 2D Image | N-Ethyl-2-[4-(2-hydroxyethyl)-1-piperazinyl]-3-pyridinesulfonamide | C13H22N4O3S

N-Ethyl-2-[4-(2-hydroxyethyl)-1-piperazinyl]-3-pyridinesulfonamide

  • Molecular FormulaC13H22N4O3S
  • Average mass314.404 Da
  • Monoisotopic mass314.141266 Da
  • ChemSpider ID789229

More details:






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

3-Pyridinesulfonamide, N-ethyl-2-[4-(2-hydroxyethyl)-1-piperazinyl]- [ACD/Index Name]
N-Ethyl-2-[4-(2-hydroxyethyl)-1-piperazinyl]-3-pyridinesulfonamide [ACD/IUPAC Name]
N-Éthyl-2-[4-(2-hydroxyéthyl)-1-pipérazinyl]-3-pyridinesulfonamide [French] [ACD/IUPAC Name]
N-Ethyl-2-[4-(2-hydroxyethyl)-1-piperazinyl]-3-pyridinsulfonamid [German] [ACD/IUPAC Name]
60597-86-6 [RN]
AC1LICZ0
AGN-PC-0JXU9V
DWIXEILFMXRQEJ-UHFFFAOYSA-N
MCULE-5340378582
MolPort-002-817-822
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-333/36117043 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 268.6±32.9 °C
    Index of Refraction: 1.569
    Molar Refractivity: 81.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.30
    ACD/LogD (pH 5.5): -0.91
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.01
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.54
    Polar Surface Area: 94 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 248.2±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) =  -0.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  467.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  197.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.71E-011  (Modified Grain method)
        Subcooled liquid VP: 1.78E-009 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):  2.4e+005
           log Kow used: -0.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.61E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.671E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.43  (KowWin est)
      Log Kaw used:  -16.831  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.401
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1915
       Biowin2 (Non-Linear Model)     :   0.0016
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9406  (months      )
       Biowin4 (Primary Survey Model) :   2.9288  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0130
       Biowin6 (MITI Non-Linear Model):   0.0062
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3077
     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):  2.37E-007 Pa (1.78E-009 mm Hg)
      Log Koa (Koawin est  ): 16.401
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  12.6 
           Octanol/air (Koa) model:  6.18E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 138.3801 E-12 cm3/molecule-sec
          Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.928 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  110.2
          Log Koc:  2.042 
    
     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: -0.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.876E+015  hours   (1.198E+014 days)
        Half-Life from Model Lake : 3.137E+016  hours   (1.307E+015 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       2.74e-009       1.85         1000       
       Water     49.2            1.44e+003    1000       
       Soil      50.7            2.88e+003    1000       
       Sediment  0.096           1.3e+004     0          
         Persistence Time: 1.17e+003 hr
    
    
    
    
                        

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