ChemSpider 2D Image | 2-{4-[(2-Methoxy-5-methylphenyl)sulfonyl]-1-piperazinyl}ethanol | C14H22N2O4S

2-{4-[(2-Methoxy-5-methylphenyl)sulfonyl]-1-piperazinyl}ethanol

  • Molecular FormulaC14H22N2O4S
  • Average mass314.401 Da
  • Monoisotopic mass314.130035 Da
  • ChemSpider ID3929819

More details:

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

1-Piperazineethanol, 4-[(2-methoxy-5-methylphenyl)sulfonyl]- [ACD/Index Name]
2-{4-[(2-Methoxy-5-methylphenyl)sulfonyl]-1-piperazinyl}ethanol [ACD/IUPAC Name]
2-{4-[(2-Methoxy-5-methylphenyl)sulfonyl]-1-piperazinyl}ethanol [German] [ACD/IUPAC Name]
2-{4-[(2-Méthoxy-5-méthylphényl)sulfonyl]-1-pipérazinyl}éthanol [French] [ACD/IUPAC Name]
2-{4-[(2-Methoxy-5-methylphenyl)sulfonyl]piperazin-1-yl}ethanol
2-(4-((2-methoxy-5-methylphenyl)sulfonyl)piperazin-1-yl)ethanol
2-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanol
941002-68-2 [RN]
IMVXWZQCKDSUOF-UHFFFAOYSA-N

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 500.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 256.5±32.9 °C
    Index of Refraction: 1.563
    Molar Refractivity: 81.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): -0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.93
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.03
    ACD/KOC (pH 7.4): 89.16
    Polar Surface Area: 78 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 251.2±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.31E-011  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  5.859e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.573E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -13.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7379
   Biowin2 (Non-Linear Model)     :   0.5657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2926
   Biowin6 (MITI Non-Linear Model):   0.0710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0937
 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):  6.75E-007 Pa (5.06E-009 mm Hg)
  Log Koa (Koawin est  ): 13.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45 
       Octanol/air (Koa) model:  6.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.1825 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.5
      Log Koc:  2.249 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.552E+011  hours   (2.313E+010 days)
    Half-Life from Model Lake : 6.056E+012  hours   (2.523E+011 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       5.78e-006       1.97         1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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