ChemSpider 2D Image | 4-(4-Ethanesulfonyl-piperazin-1-ylmethyl)-2,6-dimethoxy-phenol | C15H24N2O5S

4-(4-Ethanesulfonyl-piperazin-1-ylmethyl)-2,6-dimethoxy-phenol

  • Molecular FormulaC15H24N2O5S
  • Average mass344.427 Da
  • Monoisotopic mass344.140594 Da
  • ChemSpider ID519461

More details:

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

4-(4-Ethanesulfonyl-piperazin-1-ylmethyl)-2,6-dimethoxy-phenol
4-{[4-(Ethylsulfonyl)-1-piperazinyl]methyl}-2,6-dimethoxyphenol [ACD/IUPAC Name]
4-{[4-(Ethylsulfonyl)-1-piperazinyl]methyl}-2,6-dimethoxyphenol [German] [ACD/IUPAC Name]
4-{[4-(Éthylsulfonyl)-1-pipérazinyl]méthyl}-2,6-diméthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 4-[[4-(ethylsulfonyl)-1-piperazinyl]methyl]-2,6-dimethoxy- [ACD/Index Name]
4-([4-(Ethylsulfonyl)-1-piperazinyl]methyl)-2,6-dimethoxyphenol
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2,6-dimethoxyphenol
4-{[4-(ethylsulfonyl)piperazin-1-yl]methyl}-2,6-dimethoxyphenol
441745-72-8 [RN]

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

BAS 03152494 [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: 494.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 252.8±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 33.49
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 43.09
Polar Surface Area: 88 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 259.8±5.0 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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-010  (Modified Grain method)
    Subcooled liquid VP: 2.71E-008 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):  2.281e+004
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1214e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.206E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -14.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7579
   Biowin2 (Non-Linear Model)     :   0.7859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1234  (months      )
   Biowin4 (Primary Survey Model) :   3.2567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1476
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6930
 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):  3.61E-006 Pa (2.71E-008 mm Hg)
  Log Koa (Koawin est  ): 14.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  190 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.6740 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.574 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4125
      Log Koc:  3.615 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.449E+012  hours   (3.937E+011 days)
    Half-Life from Model Lake : 1.031E+014  hours   (4.295E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.67e-008       0.786        1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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