ChemSpider 2D Image | N-(4-Acetamidophenyl)-1-{[4-(methylsulfanyl)phenyl]sulfonyl}-4-piperidinecarboxamide | C21H25N3O4S2

N-(4-Acetamidophenyl)-1-{[4-(methylsulfanyl)phenyl]sulfonyl}-4-piperidinecarboxamide

  • Molecular FormulaC21H25N3O4S2
  • Average mass447.571 Da
  • Monoisotopic mass447.128632 Da
  • ChemSpider ID4999399

More details:

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

4-Piperidinecarboxamide, N-[4-(acetylamino)phenyl]-1-[[4-(methylthio)phenyl]sulfonyl]- [ACD/Index Name]
N-(4-Acetamidophenyl)-1-{[4-(methylsulfanyl)phenyl]sulfonyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-1-{[4-(methylsulfanyl)phenyl]sulfonyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-1-{[4-(méthylsulfanyl)phényl]sulfonyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Methylsulfanyl-benzenesulfonyl)-piperidine-4-carboxylic acid (4-acetylamino-phenyl)-amide
N-(4-ACETAMIDOPHENYL)-1-[4-(METHYLSULFANYL)BENZENESULFONYL]PIPERIDINE-4-CARBOXAMIDE
N-[4-(acetylamino)phenyl]-1-{[4-(methylsulfanyl)phenyl]sulfonyl}piperidine-4-carboxamide

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

ASN 14215905 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 119.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.30
ACD/KOC (pH 5.5): 566.70
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.31
ACD/KOC (pH 7.4): 566.78
Polar Surface Area: 129 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 326.5±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-016  (Modified Grain method)
    Subcooled liquid VP: 1.5E-013 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):  16.45
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.759E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -15.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9548
   Biowin2 (Non-Linear Model)     :   0.8845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1017  (months      )
   Biowin4 (Primary Survey Model) :   3.6129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2082
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6629
 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):  2E-011 Pa (1.5E-013 mm Hg)
  Log Koa (Koawin est  ): 17.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+005 
       Octanol/air (Koa) model:  1.32E+005 
   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 =  42.8758 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.994 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    :  4.719E+004
      Log Koc:  4.674 

 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 = 1.078 (BCF = 11.98)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.33E+014  hours   (5.543E+012 days)
    Half-Life from Model Lake : 1.451E+015  hours   (6.047E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.000804        5.99         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

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