Found 1921 results

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

N-{4-[(2-Ethyl-1-piperidinyl)sulfonyl]phenyl}-1-phenylmethanesulfonamide

  • Molecular FormulaC20H26N2O4S2
  • Average mass422.561 Da
  • Monoisotopic mass422.133392 Da
  • ChemSpider ID2256674

More details:

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

Benzenemethanesulfonamide, N-[4-[(2-ethyl-1-piperidinyl)sulfonyl]phenyl]- [ACD/Index Name]
N-{4-[(2-Ethyl-1-piperidinyl)sulfonyl]phenyl}-1-phenylmethanesulfonamide [ACD/IUPAC Name]
N-{4-[(2-Éthyl-1-pipéridinyl)sulfonyl]phényl}-1-phénylméthanesulfonamide [French] [ACD/IUPAC Name]
N-{4-[(2-Ethyl-1-piperidinyl)sulfonyl]phenyl}-1-phenylmethansulfonamid [German] [ACD/IUPAC Name]
2-ethyl-1-[(4-{[benzylsulfonyl]amino}phenyl)sulfonyl]piperidine
878992-60-0 [RN]
MFCD07066007
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-1-phenylmethanesulfonamide
N-[4-(2-ETHYLPIPERIDIN-1-YLSULFONYL)PHENYL]-1-PHENYLMETHANESULFONAMIDE
N-[4-(2-Ethyl-piperidine-1-sulfonyl)-phenyl]-C-phenyl-methanesulfonamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 587.9±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: 309.3±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 111.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.69
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 549.41
    ACD/KOC (pH 5.5): 3181.87
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 504.81
    ACD/KOC (pH 7.4): 2923.54
    Polar Surface Area: 100 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 323.5±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.51  (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):  0.5518
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.066E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -8.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6745
   Biowin2 (Non-Linear Model)     :   0.2328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3855
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3061
 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  ): 12.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.8 
       Octanol/air (Koa) model:  1.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7854 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.981 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    :  7.553E+004
      Log Koc:  4.878 

 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 = 2.549 (BCF = 354.3)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.863E+007  hours   (7.763E+005 days)
    Half-Life from Model Lake : 2.032E+008  hours   (8.468E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.115           3.96         1000       
   Water     14.8            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  5.84            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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