ChemSpider 2D Image | 2-[4-(2-Hydroxyethyl)-1-piperazinyl]-N,N-dimethyl-3-pyridinesulfonamide | C13H22N4O3S

2-[4-(2-Hydroxyethyl)-1-piperazinyl]-N,N-dimethyl-3-pyridinesulfonamide

  • Molecular FormulaC13H22N4O3S
  • Average mass314.404 Da
  • Monoisotopic mass314.141266 Da
  • ChemSpider ID789230

More details:






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

2-[4-(2-Hydroxyethyl)-1-piperazinyl]-N,N-dimethyl-3-pyridinesulfonamide [ACD/IUPAC Name]
2-[4-(2-Hydroxyéthyl)-1-pipérazinyl]-N,N-diméthyl-3-pyridinesulfonamide [French] [ACD/IUPAC Name]
2-[4-(2-Hydroxyethyl)-1-piperazinyl]-N,N-dimethyl-3-pyridinsulfonamid [German] [ACD/IUPAC Name]
3-Pyridinesulfonamide, 2-[4-(2-hydroxyethyl)-1-piperazinyl]-N,N-dimethyl- [ACD/Index Name]
2-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-N,N-DIMETHYLPYRIDINE-3-SULFONAMIDE
60597-85-5 [RN]
DVMZLDZZCFQMEV-UHFFFAOYSA-N

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

AJ-333/36117045 [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: 508.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 261.4±32.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 81.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.15
    ACD/LogD (pH 5.5): -0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.40
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.85
    Polar Surface Area: 85 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 246.6±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) =  -0.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  457.35  (Adapted Stein & Brown method)
        Melting Pt (deg C):  192.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.36E-011  (Modified Grain method)
        Subcooled liquid VP: 3.66E-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):  4.161e+005
           log Kow used: -0.71 (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 :   5.97E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.323E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.71  (KowWin est)
      Log Kaw used:  -16.612  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.902
          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)    :  -0.0620
       Biowin6 (MITI Non-Linear Model):   0.0041
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4133
     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):  4.88E-007 Pa (3.66E-009 mm Hg)
      Log Koa (Koawin est  ): 15.902
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.15 
           Octanol/air (Koa) model:  1.96E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 132.0563 E-12 cm3/molecule-sec
          Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.972 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  71.7
          Log Koc:  1.856 
    
     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: -0.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.739E+015  hours   (7.246E+013 days)
        Half-Life from Model Lake : 1.897E+016  hours   (7.904E+014 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       2.17e-009       1.94         1000       
       Water     49.4            1.44e+003    1000       
       Soil      50.5            2.88e+003    1000       
       Sediment  0.0961          1.3e+004     0          
         Persistence Time: 1.17e+003 hr
    
    
    
    
                        

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