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Search term: MF = 'C_{15}H_{17}ClN_{2}O_{2}S'
ChemSpider 2D Image | 1-[(4-Chloro-1-naphthyl)sulfonyl]-4-methylpiperazine | C15H17ClN2O2S

1-[(4-Chloro-1-naphthyl)sulfonyl]-4-methylpiperazine

  • Molecular FormulaC15H17ClN2O2S
  • Average mass324.826 Da
  • Monoisotopic mass324.069916 Da
  • ChemSpider ID584656

More details:

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

1-[(4-Chlor-1-naphthyl)sulfonyl]-4-methylpiperazin [German] [ACD/IUPAC Name]
1-[(4-Chloro-1-naphthyl)sulfonyl]-4-methylpiperazine [ACD/IUPAC Name]
1-[(4-Chloro-1-naphtyl)sulfonyl]-4-méthylpipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-chloro-1-naphthalenyl)sulfonyl]-4-methyl- [ACD/Index Name]
1-((4-chloronaphthalen-1-yl)sulfonyl)-4-methylpiperazine
1-(4-chloronaphthalen-1-yl)sulfonyl-4-methylpiperazine
1-(4-Chloro-naphthalene-1-sulfonyl)-4-methyl-piperazine
1-[(4-chloronaphthalen-1-yl)sulfonyl]-4-methylpiperazine
325812-53-1 [RN]
4-chloro-1-[(4-methylpiperazinyl)sulfonyl]naphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2156/0090545 [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: 477.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.4±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 86.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 45.26
    ACD/KOC (pH 5.5): 380.67
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 143.85
    ACD/KOC (pH 7.4): 1209.93
    Polar Surface Area: 49 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 241.9±3.0 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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-009  (Modified Grain method)
    Subcooled liquid VP: 4.39E-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):  718.3
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  151.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.855E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -8.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2052
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0199  (months      )
   Biowin4 (Primary Survey Model) :   2.9258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2043
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7732
 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):  5.85E-005 Pa (4.39E-007 mm Hg)
  Log Koa (Koawin est  ): 11.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  0.0396 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.649 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.76 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.0938 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.622E+004
      Log Koc:  4.419 

 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 = 1.189 (BCF = 15.44)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.471E+007  hours   (1.03E+006 days)
    Half-Life from Model Lake : 2.696E+008  hours   (1.123E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.000882        2.29         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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