ChemSpider 2D Image | 1-[(1-{[4-(Methylsulfanyl)phenyl]sulfonyl}-4-piperidinyl)carbonyl]-4-piperidinecarboxamide | C19H27N3O4S2

1-[(1-{[4-(Methylsulfanyl)phenyl]sulfonyl}-4-piperidinyl)carbonyl]-4-piperidinecarboxamide

  • Molecular FormulaC19H27N3O4S2
  • Average mass425.565 Da
  • Monoisotopic mass425.144287 Da
  • ChemSpider ID4999388

More details:

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

1-[(1-{[4-(Methylsulfanyl)phenyl]sulfonyl}-4-piperidinyl)carbonyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[(1-{[4-(Methylsulfanyl)phenyl]sulfonyl}-4-piperidinyl)carbonyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[(1-{[4-(Méthylsulfanyl)phényl]sulfonyl}-4-pipéridinyl)carbonyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[[1-[[4-(methylthio)phenyl]sulfonyl]-4-piperidinyl]carbonyl]- [ACD/Index Name]
1-[(1-{[4-(methylsulfanyl)phenyl]sulfonyl}piperidin-4-yl)carbonyl]piperidine-4-carboxamide
1-[1-(4-Methylsulfanyl-benzenesulfonyl)-piperidine-4-carbonyl]-piperidine-4-carboxylic acid amide
1-[1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
1-{1-[4-(METHYLSULFANYL)BENZENESULFONYL]PIPERIDINE-4-CARBONYL}PIPERIDINE-4-CARBOXAMIDE
879031-12-6 [RN]

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

ASN 14215761 [DBID]
ZINC04986237 [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: 691.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.3±3.0 kJ/mol
    Flash Point: 372.0±34.3 °C
    Index of Refraction: 1.638
    Molar Refractivity: 111.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.94
    ACD/KOC (pH 5.5): 205.40
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.94
    ACD/KOC (pH 7.4): 205.40
    Polar Surface Area: 134 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 66.7±5.0 dyne/cm
    Molar Volume: 309.5±5.0 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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-014  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  354
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1638.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.211E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9652
   Biowin2 (Non-Linear Model)     :   0.9128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1503  (months      )
   Biowin4 (Primary Survey Model) :   3.6446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0847
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6422
 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):  1.49E-009 Pa (1.12E-011 mm Hg)
  Log Koa (Koawin est  ): 16.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+003 
       Octanol/air (Koa) model:  4.4E+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 =  73.8609 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.738 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    :  4.882E+004
      Log Koc:  4.689 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+014  hours   (4.534E+012 days)
    Half-Life from Model Lake : 1.187E+015  hours   (4.946E+013 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       1.83e-005       3.48         1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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