ChemSpider 2D Image | 1-(5-Chloro-2-methylphenyl)-4-{[3-(1-piperidinylsulfonyl)phenyl]sulfonyl}piperazine | C22H28ClN3O4S2

1-(5-Chloro-2-methylphenyl)-4-{[3-(1-piperidinylsulfonyl)phenyl]sulfonyl}piperazine

  • Molecular FormulaC22H28ClN3O4S2
  • Average mass498.058 Da
  • Monoisotopic mass497.120972 Da
  • ChemSpider ID1203468

More details:

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

1-(5-Chlor-2-methylphenyl)-4-{[3-(1-piperidinylsulfonyl)phenyl]sulfonyl}piperazin [German] [ACD/IUPAC Name]
1-(5-Chloro-2-methylphenyl)-4-{[3-(1-piperidinylsulfonyl)phenyl]sulfonyl}piperazine [ACD/IUPAC Name]
1-(5-Chloro-2-méthylphényl)-4-{[3-(1-pipéridinylsulfonyl)phényl]sulfonyl}pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(5-chloro-2-methylphenyl)-4-[[3-(1-piperidinylsulfonyl)phenyl]sulfonyl]- [ACD/Index Name]
1-(5-CHLORO-2-METHYLPHENYL)-4-[3-(PIPERIDINE-1-SULFONYL)BENZENESULFONYL]PIPERAZINE

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

ASN 05945983 [DBID]
ZINC01362889 [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: 684.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 367.9±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 127.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1709.98
ACD/KOC (pH 5.5): 7074.33
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1795.27
ACD/KOC (pH 7.4): 7427.20
Polar Surface Area: 95 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 363.6±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-014  (Modified Grain method)
    Subcooled liquid VP: 1.4E-011 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):  0.001635
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -10.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1774
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5623  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6073  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5717
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7609
 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):  1.87E-009 Pa (1.4E-011 mm Hg)
  Log Koa (Koawin est  ): 16.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+003 
       Octanol/air (Koa) model:  3.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.9489 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.392E+005
      Log Koc:  5.379 

 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 = 3.450 (BCF = 2819)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.956E+009  hours   (1.232E+008 days)
    Half-Life from Model Lake : 3.225E+010  hours   (1.344E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00757         1.32         1000       
   Water     2.97            4.32e+003    1000       
   Soil      64              8.64e+003    1000       
   Sediment  33              3.89e+004    0          
     Persistence Time: 7.2e+003 hr

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