ChemSpider 2D Image | N-[2-(4-Methyl-1-piperazinyl)-2-(3-thienyl)ethyl]-2-thiophenesulfonamide | C15H21N3O2S3

N-[2-(4-Methyl-1-piperazinyl)-2-(3-thienyl)ethyl]-2-thiophenesulfonamide

  • Molecular FormulaC15H21N3O2S3
  • Average mass371.541 Da
  • Monoisotopic mass371.079590 Da
  • ChemSpider ID20797087

More details:

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

2-Thiophenesulfonamide, N-[2-(4-methyl-1-piperazinyl)-2-(3-thienyl)ethyl]- [ACD/Index Name]
N-[2-(4-Methyl-1-piperazinyl)-2-(3-thienyl)ethyl]-2-thiophenesulfonamide [ACD/IUPAC Name]
N-[2-(4-Méthyl-1-pipérazinyl)-2-(3-thiényl)éthyl]-2-thiophènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(4-Methyl-1-piperazinyl)-2-(3-thienyl)ethyl]-2-thiophensulfonamid [German] [ACD/IUPAC Name]
946221-48-3 [RN]
N-(2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl)thiophene-2-sulfonamide
N-[2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl]thiophene-2-sulfonamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 526.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.2±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 98.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.40
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 6.53
ACD/KOC (pH 7.4): 103.80
Polar Surface Area: 118 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 278.1±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-010  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  3018
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21350 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 :   4.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.026E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -12.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1601
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8685  (months      )
   Biowin4 (Primary Survey Model) :   2.7357  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3945
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3868
 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):  4.65E-006 Pa (3.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  34.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.5237 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.433E+004
      Log Koc:  4.735 

 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 = 0.373 (BCF = 2.358)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.674E+011  hours   (1.114E+010 days)
    Half-Life from Model Lake : 2.917E+012  hours   (1.216E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.46e-006       1.1          1000       
   Water     36.9            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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