ChemSpider 2D Image | 1-(2-Methoxy-phenyl)-4-(4-methylsulfanyl-benzenesulfonyl)-piperazine | C18H22N2O3S2

1-(2-Methoxy-phenyl)-4-(4-methylsulfanyl-benzenesulfonyl)-piperazine

  • Molecular FormulaC18H22N2O3S2
  • Average mass378.509 Da
  • Monoisotopic mass378.107178 Da
  • ChemSpider ID895625

More details:

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

1-(2-Methoxy-phenyl)-4-(4-methylsulfanyl-benzenesulfonyl)-piperazine
1-(2-Methoxyphenyl)-4-{[4-(methylsulfanyl)phenyl]sulfonyl}piperazin [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-4-{[4-(methylsulfanyl)phenyl]sulfonyl}piperazine [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-4-{[4-(méthylsulfanyl)phényl]sulfonyl}pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(2-methoxyphenyl)-4-[[4-(methylthio)phenyl]sulfonyl]- [ACD/Index Name]
1-(2-methoxyphenyl)-4-(4-methylsulfanylphenyl)sulfonylpiperazine
1-(2-METHOXYPHENYL)-4-[4-(METHYLSULFANYL)BENZENESULFONYL]PIPERAZINE
1-(2-methoxyphenyl)-4-{[4-(methylthio)phenyl]sulfonyl}piperazine
312290-88-3 [RN]
4-(2-methoxyphenyl)-1-[(4-methylthiophenyl)sulfonyl]piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1815/0076738 [DBID]
AG-205/37136051 [DBID]
BAS 00754679 [DBID]
BIM-0007384.P001 [DBID]
CBMicro_007367 [DBID]
EU-0040748 [DBID]
ZINC00716296 [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: 553.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.6±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 103.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 86.82
    ACD/KOC (pH 5.5): 638.54
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 232.16
    ACD/KOC (pH 7.4): 1707.49
    Polar Surface Area: 84 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 281.1±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  4.74
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7235 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.291E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -10.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4940
   Biowin2 (Non-Linear Model)     :   0.0878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0498  (months      )
   Biowin4 (Primary Survey Model) :   3.0908  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1580
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4634
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 13.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  7.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.0851 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.65E+004
      Log Koc:  4.218 

 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 = 1.953 (BCF = 89.81)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.766E+008  hours   (1.986E+007 days)
    Half-Life from Model Lake : 5.199E+009  hours   (2.166E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.000643        1.47         1000       
   Water     9.37            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.711           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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