ChemSpider 2D Image | 2-{4-[(4-Butoxy-1-naphthyl)sulfonyl]-1-piperazinyl}ethanol | C20H28N2O4S

2-{4-[(4-Butoxy-1-naphthyl)sulfonyl]-1-piperazinyl}ethanol

  • Molecular FormulaC20H28N2O4S
  • Average mass392.512 Da
  • Monoisotopic mass392.176971 Da
  • ChemSpider ID17070879

More details:

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

1-Piperazineethanol, 4-[(4-butoxy-1-naphthalenyl)sulfonyl]- [ACD/Index Name]
2-{4-[(4-Butoxy-1-naphthyl)sulfonyl]-1-piperazinyl}ethanol [ACD/IUPAC Name]
2-{4-[(4-Butoxy-1-naphthyl)sulfonyl]-1-piperazinyl}ethanol [German] [ACD/IUPAC Name]
2-{4-[(4-Butoxy-1-naphthyl)sulfonyl]piperazin-1-yl}ethanol
2-{4-[(4-Butoxy-1-naphtyl)sulfonyl]-1-pipérazinyl}éthanol [French] [ACD/IUPAC Name]
1-[(4-butoxynaphthyl)sulfonyl]-4-(2-hydroxyethyl)piperazine
2-[4-(4-butoxynaphthalen-1-yl)sulfonylpiperazin-1-yl]ethanol
941256-73-1 [RN]
AGN-PC-013SA6
AKOS001415249
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 580.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 304.9±32.9 °C
    Index of Refraction: 1.596
    Molar Refractivity: 108.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 13.86
    ACD/KOC (pH 5.5): 104.08
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 185.34
    ACD/KOC (pH 7.4): 1391.73
    Polar Surface Area: 78 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 318.6±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-014  (Modified Grain method)
    Subcooled liquid VP: 6.78E-012 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):  316.5
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.119E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -13.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7545
   Biowin2 (Non-Linear Model)     :   0.6039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1916
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2480
 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):  9.04E-010 Pa (6.78E-012 mm Hg)
  Log Koa (Koawin est  ): 16.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E+003 
       Octanol/air (Koa) model:  3.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1892 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7792
      Log Koc:  3.892 

 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 = 0.489 (BCF = 3.085)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.997E+012  hours   (1.249E+011 days)
    Half-Life from Model Lake :  3.27E+013  hours   (1.362E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.000664        1.71         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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