ChemSpider 2D Image | N-hydroxy-4-((4-(phenylthio)phenyl)sulfonyl)-1-(2-propynyl)-4-piperidinecarboxamide | C21H22N2O4S2

N-hydroxy-4-((4-(phenylthio)phenyl)sulfonyl)-1-(2-propynyl)-4-piperidinecarboxamide

  • Molecular FormulaC21H22N2O4S2
  • Average mass430.540 Da
  • Monoisotopic mass430.102112 Da
  • ChemSpider ID7978530

More details:

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

4-Piperidinecarboxamide, N-hydroxy-4-[[4-(phenylthio)phenyl]sulfonyl]-1-(2-propyn-1-yl)- [ACD/Index Name]
N-hydroxy-4-((4-(phenylthio)phenyl)sulfonyl)-1-(2-propynyl)-4-piperidinecarboxamide
N-Hydroxy-4-{[4-(phenylsulfanyl)phenyl]sulfonyl}-1-(2-propin-1-yl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Hydroxy-4-{[4-(phenylsulfanyl)phenyl]sulfonyl}-1-(2-propyn-1-yl)-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Hydroxy-4-{[4-(phénylsulfanyl)phényl]sulfonyl}-1-(2-propyn-1-yl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
226393-68-6 [RN]
4-Piperidinecarboxamide, N-hydroxy-4-[[4-(phenylthio)phenyl]sulfonyl]-1-(2-propynyl)- (9CI)
N-hydroxy-4-((4-(phenylthio)phenyl)sulfonyl)-1-(prop-2-yn-1-yl)piperidine-4-carboxamide
N-Hydroxy-4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxamide
N-HYDROXY-4-[4-(PHENYLSULFANYL)BENZENESULFONYL]-1-(PROP-2-YN-1-YL)PIPERIDINE-4-CARBOXAMIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.679
Molar Refractivity: 114.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 20.75
ACD/KOC (pH 5.5): 296.12
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.75
ACD/KOC (pH 7.4): 324.61
Polar Surface Area: 120 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 304.6±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-018  (Modified Grain method)
    Subcooled liquid VP: 2.55E-015 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):  62.27
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3846 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.039E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -19.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2815
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8028  (months      )
   Biowin4 (Primary Survey Model) :   2.7900  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3836
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6678
 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):  3.4E-013 Pa (2.55E-015 mm Hg)
  Log Koa (Koawin est  ): 21.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+006 
       Octanol/air (Koa) model:  1.4E+009 
   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 = 132.7733 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  7.067E+005
      Log Koc:  5.849 

 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 = 0.654 (BCF = 4.505)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.918E+018  hours   (2.049E+017 days)
    Half-Life from Model Lake : 5.366E+019  hours   (2.236E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.44e-006       1.93         1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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