ChemSpider 2D Image | 1-(Dimethylsulfamoyl)-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}-4-piperidinecarboxamide | C20H33N3O3S

1-(Dimethylsulfamoyl)-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}-4-piperidinecarboxamide

  • Molecular FormulaC20H33N3O3S
  • Average mass395.559 Da
  • Monoisotopic mass395.224274 Da
  • ChemSpider ID12892613

More details:






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

1-(Dimethylsulfamoyl)-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-(Dimethylsulfamoyl)-N-{1-[4-(2-methyl-2-propanyl)phenyl]ethyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
1-(Diméthylsulfamoyl)-N-{1-[4-(2-méthyl-2-propanyl)phényl]éthyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[(dimethylamino)sulfonyl]-N-[1-[4-(1,1-dimethylethyl)phenyl]ethyl]- [ACD/Index Name]
1-Dimethylsulfamoyl-piperidine-4-carboxylic acid [1-(4-tert-butyl-phenyl)-ethyl]-amide
N-[1-(4-tert-butylphenyl)ethyl]-1-(dimethylsulfamoyl)piperidine-4-carboxamide
N-[1-(4-tert-butylphenyl)ethyl]-1-[(dimethylamino)sulfonyl]-4-piperidinecarboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 577.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.9±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 109.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.91
ACD/KOC (pH 5.5): 442.64
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.91
ACD/KOC (pH 7.4): 442.64
Polar Surface Area: 78 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 338.2±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.82E-009 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):  4.431
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -11.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5854
   Biowin2 (Non-Linear Model)     :   0.1624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0587  (months      )
   Biowin4 (Primary Survey Model) :   3.3290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1535
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3327
 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):  3.76E-007 Pa (2.82E-009 mm Hg)
  Log Koa (Koawin est  ): 14.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98 
       Octanol/air (Koa) model:  195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.7324 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.899E+004
      Log Koc:  4.898 

 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 = 1.885 (BCF = 76.74)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+010  hours   (6.863E+008 days)
    Half-Life from Model Lake : 1.797E+011  hours   (7.486E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.000166        4.69         1000       
   Water     9.5             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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