ChemSpider 2D Image | N-(1,1-Dimethyl-2-piperidin-1-yl-ethyl)-4-methyl-benzenesulfonamide | C16H26N2O2S

N-(1,1-Dimethyl-2-piperidin-1-yl-ethyl)-4-methyl-benzenesulfonamide

  • Molecular FormulaC16H26N2O2S
  • Average mass310.455 Da
  • Monoisotopic mass310.171509 Da
  • ChemSpider ID687843

More details:

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

4-Methyl-N-[2-methyl-1-(1-piperidinyl)-2-propanyl]benzenesulfonamide [ACD/IUPAC Name]
4-Méthyl-N-[2-méthyl-1-(1-pipéridinyl)-2-propanyl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methyl-N-[2-methyl-1-(1-piperidinyl)-2-propanyl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, N-[1,1-dimethyl-2-(1-piperidinyl)ethyl]-4-methyl- [ACD/Index Name]
N-(1,1-Dimethyl-2-piperidin-1-yl-ethyl)-4-methyl-benzenesulfonamide
4-methyl-N-(2-methyl-1-piperidin-1-ylpropan-2-yl)benzenesulfonamide
4-METHYL-N-[2-METHYL-1-(PIPERIDIN-1-YL)PROPAN-2-YL]BENZENE-1-SULFONAMIDE
4-METHYL-N-[2-METHYL-1-(PIPERIDIN-1-YL)PROPAN-2-YL]BENZENESULFONAMIDE
5751-29-1 [RN]
85809-23-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12094040 [DBID]
BAS 00793757 [DBID]
BIM-0032647.P001 [DBID]
CBMicro_032657 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 438.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.5±3.0 kJ/mol
    Flash Point: 218.8±31.5 °C
    Index of Refraction: 1.538
    Molar Refractivity: 87.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.15
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 9.10
    ACD/KOC (pH 7.4): 69.71
    Polar Surface Area: 58 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 279.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-007  (Modified Grain method)
    Subcooled liquid VP: 3.21E-006 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):  161
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  305.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.664E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2652
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9713  (months      )
   Biowin4 (Primary Survey Model) :   2.8899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0055
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0597
 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):  0.000428 Pa (3.21E-006 mm Hg)
  Log Koa (Koawin est  ): 10.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00701 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.446 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8501 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.686E+004
      Log Koc:  4.429 

 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 = 1.851 (BCF = 70.92)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.456E+005  hours   (3.523E+004 days)
    Half-Life from Model Lake : 9.225E+006  hours   (3.844E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0071          2.47         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.541           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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