ChemSpider 2D Image | 1-(2-Methoxyphenyl)-4-(methylsulfonyl)piperazine | C12H18N2O3S

1-(2-Methoxyphenyl)-4-(methylsulfonyl)piperazine

  • Molecular FormulaC12H18N2O3S
  • Average mass270.348 Da
  • Monoisotopic mass270.103821 Da
  • ChemSpider ID582251

More details:

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

1-(2-Methoxyphenyl)-4-(methylsulfonyl)piperazin [German] [ACD/IUPAC Name]
1-(2-Methoxyphenyl)-4-(methylsulfonyl)piperazine [ACD/IUPAC Name]
1-(2-Méthoxyphényl)-4-(méthylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
1-Methanesulfonyl-4-(2-methoxy-phenyl)-piperazine
330467-46-4 [RN]
Piperazine, 1-(2-methoxyphenyl)-4-(methylsulfonyl)- [ACD/Index Name]
1-(2-methoxyphenyl)-4-methylsulfonylpiperazine
1-methanesulfonyl-4-(2-methoxyphenyl)piperazine
GS-0467
MFCD00583333 [MDL number]

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

AG-205/36812030 [DBID]
BAS 00625373 [DBID]
BIM-0015722.P001 [DBID]
CBMicro_015699 [DBID]
MLS000124026 [DBID]
SMR000124571 [DBID]
ZINC00029521 [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: 429.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.8±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 70.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.18
    ACD/KOC (pH 5.5): 27.93
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 3.74
    ACD/KOC (pH 7.4): 88.82
    Polar Surface Area: 58 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 54.2±5.0 dyne/cm
    Molar Volume: 208.4±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-007  (Modified Grain method)
    Subcooled liquid VP: 1.81E-005 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):  1157
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.746E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -7.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5455
   Biowin2 (Non-Linear Model)     :   0.3090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2468  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1309
   Biowin6 (MITI Non-Linear Model):   0.0345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0817
 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):  0.00241 Pa (1.81E-005 mm Hg)
  Log Koa (Koawin est  ): 9.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.000368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.043 
       Mackay model           :  0.0905 
       Octanol/air (Koa) model:  0.0286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.3975 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  217.2
      Log Koc:  2.337 

 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 = 0.379 (BCF = 2.393)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.348E+006  hours   (9.783E+004 days)
    Half-Life from Model Lake : 2.561E+007  hours   (1.067E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00487         1.5          1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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