ChemSpider 2D Image | 4-Methoxy-N-{[1-(2-thienylmethyl)-4-piperidinyl]methyl}benzenesulfonamide | C18H24N2O3S2

4-Methoxy-N-{[1-(2-thienylmethyl)-4-piperidinyl]methyl}benzenesulfonamide

  • Molecular FormulaC18H24N2O3S2
  • Average mass380.525 Da
  • Monoisotopic mass380.122833 Da
  • ChemSpider ID4466092

More details:

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

4-Methoxy-N-{[1-(2-thienylmethyl)-4-piperidinyl]methyl}benzenesulfonamide [ACD/IUPAC Name]
4-Méthoxy-N-{[1-(2-thiénylméthyl)-4-pipéridinyl]méthyl}benzènesulfonamide [French] [ACD/IUPAC Name]
4-Methoxy-N-{[1-(2-thienylmethyl)-4-piperidinyl]methyl}benzolsulfonamid [German] [ACD/IUPAC Name]
4-methoxy-N-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl}benzenesulfonamide
Benzenesulfonamide, 4-methoxy-N-[[1-(2-thienylmethyl)-4-piperidinyl]methyl]- [ACD/Index Name]
4-methoxy-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)benzenesulfonamide
4-METHOXY-N-({1-[(THIOPHEN-2-YL)METHYL]PIPERIDIN-4-YL}METHYL)BENZENE-1-SULFONAMIDE
4-methoxy-N-{[1-(2-thienylmethyl)piperidin-4-yl]methyl}benzenesulfonamide
879620-40-3 [RN]

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

A4090/0174378 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 516.9±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.4±32.3 °C
Index of Refraction: 1.587
Molar Refractivity: 102.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.09
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 17.66
ACD/KOC (pH 7.4): 146.66
Polar Surface Area: 95 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 305.4±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-008 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):  48.44
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.181E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -10.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4930
   Biowin2 (Non-Linear Model)     :   0.0855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0453  (months      )
   Biowin4 (Primary Survey Model) :   3.0879  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1665
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2303
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 13.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  9.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.2822 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.967E+004
      Log Koc:  4.999 

 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 = 1.941 (BCF = 87.27)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.007E+008  hours   (2.919E+007 days)
    Half-Life from Model Lake : 7.644E+009  hours   (3.185E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.000455        1.8          1000       
   Water     9.38            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.677           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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