ChemSpider 2D Image | 1-(3-Chlorobenzyl)-4-(methylsulfonyl)piperazine | C12H17ClN2O2S

1-(3-Chlorobenzyl)-4-(methylsulfonyl)piperazine

  • Molecular FormulaC12H17ClN2O2S
  • Average mass288.794 Da
  • Monoisotopic mass288.069916 Da
  • ChemSpider ID767120

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

1-(3-Chlorbenzyl)-4-(methylsulfonyl)piperazin [German] [ACD/IUPAC Name]
1-(3-Chlorobenzyl)-4-(methylsulfonyl)piperazine [ACD/IUPAC Name]
1-(3-Chlorobenzyl)-4-(méthylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
1-(3-Chloro-benzyl)-4-methanesulfonyl-piperazine
1-[(3-CHLOROPHENYL)METHYL]-4-METHANESULFONYLPIPERAZINE
Piperazine, 1-[(3-chlorophenyl)methyl]-4-(methylsulfonyl)- [ACD/Index Name]
1-[(3-chlorophenyl)methyl]-4-methylsulfonylpiperazine
425395-37-5 [RN]
AC1LGXGS
AGN-PC-0JXGGM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03050376 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 401.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 196.9±31.5 °C
    Index of Refraction: 1.608
    Molar Refractivity: 73.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 13.32
    ACD/KOC (pH 5.5): 203.64
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.98
    ACD/KOC (pH 7.4): 274.93
    Polar Surface Area: 49 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 55.8±5.0 dyne/cm
    Molar Volume: 213.7±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-007  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  7023
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.960E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -8.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2224
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0996  (months      )
   Biowin4 (Primary Survey Model) :   2.9777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1692
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5897
 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):  0.00167 Pa (1.25E-005 mm Hg)
  Log Koa (Koawin est  ): 9.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.00117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.061 
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.0859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8914 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3933
      Log Koc:  3.595 

 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 = 0.486 (BCF = 3.064)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.621E+006  hours   (2.342E+005 days)
    Half-Life from Model Lake : 6.132E+007  hours   (2.555E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00169         2.11         1000       
   Water     33.8            1.44e+003    1000       
   Soil      66.1            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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