ChemSpider 2D Image | N-[2-Oxo-2-(1-piperidinyl)ethyl]-4-(1-piperidinylcarbonyl)benzenesulfonamide | C19H27N3O4S

N-[2-Oxo-2-(1-piperidinyl)ethyl]-4-(1-piperidinylcarbonyl)benzenesulfonamide

  • Molecular FormulaC19H27N3O4S
  • Average mass393.500 Da
  • Monoisotopic mass393.172241 Da
  • ChemSpider ID562513

More details:

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

Benzenesulfonamide, N-[2-oxo-2-(1-piperidinyl)ethyl]-4-(1-piperidinylcarbonyl)- [ACD/Index Name]
N-(2-Oxo-2-piperidin-1-yl-ethyl)-4-(piperidine-1-carbonyl)-benzenesulfonamide
N-[2-Oxo-2-(1-piperidinyl)ethyl]-4-(1-piperidinylcarbonyl)benzenesulfonamide [ACD/IUPAC Name]
N-[2-Oxo-2-(1-pipéridinyl)éthyl]-4-(1-pipéridinylcarbonyl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-[2-Oxo-2-(1-piperidinyl)ethyl]-4-(1-piperidinylcarbonyl)benzolsulfonamid [German] [ACD/IUPAC Name]
1-piperidyl-2-({[4-(piperidylcarbonyl)phenyl]sulfonyl}amino)ethan-1-one
N-[2-OXO-2-(PIPERIDIN-1-YL)ETHYL]-4-(PIPERIDINE-1-CARBONYL)BENZENE-1-SULFONAMIDE
N-[2-OXO-2-(PIPERIDIN-1-YL)ETHYL]-4-(PIPERIDINE-1-CARBONYL)BENZENESULFONAMIDE

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

BAS 06259437 [DBID]
MLS000076381 [DBID]
SMR000013657 [DBID]
ZINC00798928 [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: 624.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.3±34.3 °C
Index of Refraction: 1.584
Molar Refractivity: 103.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.03
ACD/KOC (pH 5.5): 181.32
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.82
ACD/KOC (pH 7.4): 177.42
Polar Surface Area: 95 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 308.9±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-012  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  493
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2524.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.268E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -11.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9805
   Biowin2 (Non-Linear Model)     :   0.9429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2212  (months      )
   Biowin4 (Primary Survey Model) :   3.6909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0743
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8555
 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):  6.83E-008 Pa (5.12E-010 mm Hg)
  Log Koa (Koawin est  ): 12.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.9 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2136 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.999 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    :  9731
      Log Koc:  3.988 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.569E+010  hours   (1.071E+009 days)
    Half-Life from Model Lake : 2.803E+011  hours   (1.168E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00135         4            1000       
   Water     43.5            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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