ChemSpider 2D Image | 1-(4-Ethoxybenzyl)-4-[4-(methylsulfanyl)benzyl]piperazine | C21H28N2OS

1-(4-Ethoxybenzyl)-4-[4-(methylsulfanyl)benzyl]piperazine

  • Molecular FormulaC21H28N2OS
  • Average mass356.525 Da
  • Monoisotopic mass356.192230 Da
  • ChemSpider ID1124672

More details:






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

1-(4-Ethoxybenzyl)-4-[4-(methylsulfanyl)benzyl]piperazin [German] [ACD/IUPAC Name]
1-(4-Ethoxybenzyl)-4-[4-(methylsulfanyl)benzyl]piperazine [ACD/IUPAC Name]
1-(4-Éthoxybenzyl)-4-[4-(méthylsulfanyl)benzyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-ethoxyphenyl)methyl]-4-[[4-(methylthio)phenyl]methyl]- [ACD/Index Name]
1-(4-Ethoxy-benzyl)-4-(4-methylsulfanyl-benzyl)-piperazine
1-[(4-ethoxyphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine
1-[(4-ETHOXYPHENYL)METHYL]-4-{[4-(METHYLSULFANYL)PHENYL]METHYL}PIPERAZINE
428844-92-2 [RN]
4-ethoxy-1-({4-[(4-methylthiophenyl)methyl]piperazinyl}methyl)benzene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 482.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.4±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 108.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 11.98
ACD/KOC (pH 5.5): 66.94
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 374.55
ACD/KOC (pH 7.4): 2092.15
Polar Surface Area: 41 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 310.5±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-009  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  14.58
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.043E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2992
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8436  (months      )
   Biowin4 (Primary Survey Model) :   2.8345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2395
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5269
 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):  4.64E-005 Pa (3.48E-007 mm Hg)
  Log Koa (Koawin est  ): 15.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0647 
       Octanol/air (Koa) model:  617 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.8565 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.693E+005
      Log Koc:  5.755 

 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 = 2.543 (BCF = 349.2)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.997E+009  hours   (2.915E+008 days)
    Half-Life from Model Lake : 7.633E+010  hours   (3.18E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       3.07e-006       1.07         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

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