ChemSpider 2D Image | N-(5-Ethyl-3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2-thienyl)benzamide | C23H26N4OS

N-(5-Ethyl-3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2-thienyl)benzamide

  • Molecular FormulaC23H26N4OS
  • Average mass406.544 Da
  • Monoisotopic mass406.182739 Da
  • ChemSpider ID997247

More details:

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

Benzamide, N-[5-ethyl-3-[[4-(2-pyridinyl)-1-piperazinyl]methyl]-2-thienyl]- [ACD/Index Name]
N-(5-Ethyl-3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2-thienyl)benzamid [German] [ACD/IUPAC Name]
N-(5-Ethyl-3-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2-thienyl)benzamide [ACD/IUPAC Name]
N-(5-Éthyl-3-{[4-(2-pyridinyl)-1-pipérazinyl]méthyl}-2-thiényl)benzamide [French] [ACD/IUPAC Name]
N-(5-Ethyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-2-thienyl)benzamide
N-(5-ethyl-3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}thiophen-2-yl)benzamide
N-[5-ethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]benzamide
N-{5-ethyl-3-[(4-(2-pyridyl)piperazinyl)methyl](2-thienyl)}benzamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 507.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 260.8±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 119.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 10.97
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 63.65
ACD/KOC (pH 7.4): 374.73
Polar Surface Area: 77 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 325.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-013  (Modified Grain method)
    Subcooled liquid VP: 1.29E-010 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):  0.4145
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.302 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 :   4.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.175E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -16.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3818
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4699  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8082  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5238
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6653
 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):  1.72E-008 Pa (1.29E-010 mm Hg)
  Log Koa (Koawin est  ): 21.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  174 
       Octanol/air (Koa) model:  3.83E+008 
   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 = 178.8927 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 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    :  3.88E+005
      Log Koc:  5.589 

 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 = 2.751 (BCF = 564.1)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.491E+015  hours   (1.038E+014 days)
    Half-Life from Model Lake : 2.717E+016  hours   (1.132E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       9.02e-009       1.43         1000       
   Water     3.6             4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  5.22            3.89e+004    0          
     Persistence Time: 8.56e+003 hr

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