Found 1921 results

Search term: MF = 'C_{20}H_{26}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | 4-Methyl-N-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}methyl)benzenesulfonamide | C20H26N2O4S2

4-Methyl-N-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}methyl)benzenesulfonamide

  • Molecular FormulaC20H26N2O4S2
  • Average mass422.561 Da
  • Monoisotopic mass422.133392 Da
  • ChemSpider ID863251

More details:

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

4-Methyl-N-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}methyl)benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-({1-[(4-méthylphényl)sulfonyl]-4-pipéridinyl}méthyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}methyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-methyl-N-[[1-[(4-methylphenyl)sulfonyl]-4-piperidinyl]methyl]- [ACD/Index Name]
1-[(4-methylphenyl)sulfonyl]-4-({[(4-methylphenyl)sulfonyl]amino}methyl)piperidine
4-methyl-N-({1-[(4-methylphenyl)sulfonyl]piperidin-4-yl}methyl)benzenesulfonamide
4-Methyl-N-[1-(toluene-4-sulfonyl)-piperidin-4-ylmethyl]-benzenesulfonamide
4-METHYL-N-{[1-(4-METHYLBENZENESULFONYL)PIPERIDIN-4-YL]METHYL}BENZENE-1-SULFONAMIDE
4-METHYL-N-{[1-(4-METHYLBENZENESULFONYL)PIPERIDIN-4-YL]METHYL}BENZENESULFONAMIDE
MFCD03402713

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

ZINC00652462 [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: 588.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.5±32.9 °C
Index of Refraction: 1.584
Molar Refractivity: 111.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 216.21
ACD/KOC (pH 5.5): 1632.74
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 216.20
ACD/KOC (pH 7.4): 1632.61
Polar Surface Area: 100 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 333.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-012  (Modified Grain method)
    Subcooled liquid VP: 4.91E-010 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):  0.9871
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -8.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6557
   Biowin2 (Non-Linear Model)     :   0.1374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1157  (months      )
   Biowin4 (Primary Survey Model) :   3.1010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2555
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0855
 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):  6.55E-008 Pa (4.91E-010 mm Hg)
  Log Koa (Koawin est  ): 12.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.8 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9368 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.135 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    :  2.881E+005
      Log Koc:  5.460 

 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 = 2.322 (BCF = 209.7)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.819E+007  hours   (1.174E+006 days)
    Half-Life from Model Lake : 3.075E+008  hours   (1.281E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0974          6.27         1000       
   Water     11.5            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  2.84            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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