ChemSpider 2D Image | 4-(Ethylsulfonyl)-1-(2,4,5-trimethoxybenzyl)piperazin-1-ium | C16H27N2O5S

4-(Ethylsulfonyl)-1-(2,4,5-trimethoxybenzyl)piperazin-1-ium

  • Molecular FormulaC16H27N2O5S
  • Average mass359.460 Da
  • Monoisotopic mass359.163513 Da
  • ChemSpider ID5458515

  • Charge - Charge

More details:

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

4-(Ethylsulfonyl)-1-(2,4,5-trimethoxybenzyl)piperazin-1-ium [ACD/IUPAC Name]
4-(Ethylsulfonyl)-1-(2,4,5-trimethoxybenzyl)piperazin-1-ium [German] [ACD/IUPAC Name]
4-(Éthylsulfonyl)-1-(2,4,5-triméthoxybenzyl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-(ethylsulfonyl)-1-[(2,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]

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

ZINC04142837 [DBID]

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

Density:
Boiling Point: 479.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.9±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.04
ACD/KOC (pH 5.5): 104.11
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.26
ACD/KOC (pH 7.4): 129.26
Polar Surface Area: 78 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-009  (Modified Grain method)
    Subcooled liquid VP: 3.38E-007 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):  6285
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7100.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.450E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -11.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7674
   Biowin2 (Non-Linear Model)     :   0.9199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9779  (months      )
   Biowin4 (Primary Survey Model) :   3.2739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2373
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6753
 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):  4.51E-005 Pa (3.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0666 
       Octanol/air (Koa) model:  1.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.3636 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.525 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7970
      Log Koc:  3.901 

 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 = 0.157 (BCF = 1.436)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.69E+010  hours   (7.041E+008 days)
    Half-Life from Model Lake : 1.843E+011  hours   (7.681E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.96e-006       0.784        1000       
   Water     41.8            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

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