ChemSpider 2D Image | 1-(3-Chlorophenyl)-4-[(2,3,4-trimethylphenyl)sulfonyl]piperazine | C19H23ClN2O2S

1-(3-Chlorophenyl)-4-[(2,3,4-trimethylphenyl)sulfonyl]piperazine

  • Molecular FormulaC19H23ClN2O2S
  • Average mass378.916 Da
  • Monoisotopic mass378.116882 Da
  • ChemSpider ID1602802

More details:

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

1-(3-Chlorophenyl)-4-[(2,3,4-trimethylphenyl)sulfonyl]piperazine [ACD/IUPAC Name]
1-(3-Chlorophényl)-4-[(2,3,4-triméthylphényl)sulfonyl]pipérazine [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-4-[(2,3,4-trimethylphenyl)sulfonyl]piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-(3-chlorophenyl)-4-[(2,3,4-trimethylphenyl)sulfonyl]- [ACD/Index Name]
1-(3-chlorophenyl)-4-((2,3,4-trimethylphenyl)sulfonyl)piperazine
1-(3-chlorophenyl)-4-(2,3,4-trimethylbenzenesulfonyl)piperazine
1-(3-Chloro-phenyl)-4-(2,3,4-trimethyl-benzenesulfonyl)-piperazine
865593-64-2 [RN]

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

ZINC02696580 [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: 555.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.5±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3321.95
ACD/KOC (pH 5.5): 11482.75
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3379.91
ACD/KOC (pH 7.4): 11683.07
Polar Surface Area: 49 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 300.8±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-010  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  0.2008
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -7.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3435
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6759  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6421  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2412
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8090
 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):  7.17E-006 Pa (5.38E-008 mm Hg)
  Log Koa (Koawin est  ): 12.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.418 
       Octanol/air (Koa) model:  0.489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.7224 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.312E+004
      Log Koc:  4.725 

 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 = 3.189 (BCF = 1545)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.259E+005  hours   (3.441E+004 days)
    Half-Life from Model Lake :  9.01E+006  hours   (3.754E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.0099          1.71         1000       
   Water     3.85            4.32e+003    1000       
   Soil      75.3            8.64e+003    1000       
   Sediment  20.9            3.89e+004    0          
     Persistence Time: 6.5e+003 hr

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