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Search term: MF = 'C_{19}H_{23}ClN_{2}O_{3}S'
ChemSpider 2D Image | 1-(5-Chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)sulfonyl]piperazine | C19H23ClN2O3S

1-(5-Chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)sulfonyl]piperazine

  • Molecular FormulaC19H23ClN2O3S
  • Average mass394.915 Da
  • Monoisotopic mass394.111786 Da
  • ChemSpider ID1237115

More details:

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

1-(5-Chlor-2-methylphenyl)-4-[(4-ethoxyphenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
1-(5-Chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-(5-Chloro-2-méthylphényl)-4-[(4-éthoxyphényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(5-chloro-2-methylphenyl)-4-[(4-ethoxyphenyl)sulfonyl]- [ACD/Index Name]
1-(5-Chloro-2-methyl-phenyl)-4-(4-ethoxy-benzenesulfonyl)-piperazine
1-(5-chloro-2-methylphenyl)-4-(4-ethoxyphenyl)sulfonylpiperazine
4-(5-chloro-2-methylphenyl)-1-[(4-ethoxyphenyl)sulfonyl]piperazine
4-{[4-(5-chloro-2-methylphenyl)-1-piperazinyl]sulfonyl}phenyl ethyl ether
696627-20-0 [RN]
AC1LT4UI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3414/0144824 [DBID]
ZINC01421220 [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: 557.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.0±3.0 kJ/mol
    Flash Point: 291.1±32.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 105.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1803.12
    ACD/KOC (pH 5.5): 7320.00
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1918.39
    ACD/KOC (pH 7.4): 7787.93
    Polar Surface Area: 58 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 308.8±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-010  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  0.4473
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.113E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -8.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3584
   Biowin2 (Non-Linear Model)     :   0.0178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7321  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1185
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0364
 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):  3.56E-006 Pa (2.67E-008 mm Hg)
  Log Koa (Koawin est  ): 12.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  2.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.0235 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.551E+004
      Log Koc:  4.407 

 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 = 2.787 (BCF = 611.7)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.307E+007  hours   (5.447E+005 days)
    Half-Life from Model Lake : 1.426E+008  hours   (5.942E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.00437         1.43         1000       
   Water     4.22            4.32e+003    1000       
   Soil      88.9            8.64e+003    1000       
   Sediment  6.91            3.89e+004    0          
     Persistence Time: 6.92e+003 hr

    Click to predict properties on the Chemicalize site


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