ChemSpider 2D Image | 1-(Naphthalene-2-sulfonyl)-4-(toluene-4-sulfonyl)-piperazine | C21H22N2O4S2

1-(Naphthalene-2-sulfonyl)-4-(toluene-4-sulfonyl)-piperazine

  • Molecular FormulaC21H22N2O4S2
  • Average mass430.540 Da
  • Monoisotopic mass430.102112 Da
  • ChemSpider ID976816

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

1-(Naphthalene-2-sulfonyl)-4-(toluene-4-sulfonyl)-piperazine
1-[(4-Methylphenyl)sulfonyl]-4-(2-naphthylsulfonyl)piperazin [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]-4-(2-naphthylsulfonyl)piperazine [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]-4-(2-naphtylsulfonyl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-methylphenyl)sulfonyl]-4-(2-naphthalenylsulfonyl)- [ACD/Index Name]
1-(4-METHYLBENZENESULFONYL)-4-(NAPHTHALENE-2-SULFONYL)PIPERAZINE
1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfonylpiperazine
1-[(4-methylphenyl)sulfonyl]-4-(naphthalen-2-ylsulfonyl)piperazine
4-[(4-methylphenyl)sulfonyl]-1-(2-naphthylsulfonyl)piperazine
439939-65-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03152727 [DBID]
ZINC00899533 [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: 633.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.8±34.3 °C
    Index of Refraction: 1.659
    Molar Refractivity: 115.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 689.18
    ACD/KOC (pH 5.5): 3743.54
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 689.18
    ACD/KOC (pH 7.4): 3743.54
    Polar Surface Area: 92 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 313.5±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-013  (Modified Grain method)
    Subcooled liquid VP: 7.54E-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):  2.646
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.453E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -9.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5972
   Biowin2 (Non-Linear Model)     :   0.0739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1729  (months      )
   Biowin4 (Primary Survey Model) :   3.1580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3579
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0655
 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):  1.01E-008 Pa (7.54E-011 mm Hg)
  Log Koa (Koawin est  ): 13.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  298 
       Octanol/air (Koa) model:  3.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.5784 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.642 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    :  4.509E+005
      Log Koc:  5.654 

 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 = 1.891 (BCF = 77.72)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.422E+008  hours   (1.426E+007 days)
    Half-Life from Model Lake : 3.733E+009  hours   (1.555E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.0837          5.28         1000       
   Water     12.5            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


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