ChemSpider 2D Image | N-(3-{(4-Ethoxyphenyl)[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4,5-dimethyl-2-thienyl)benzamide | C28H35N3O3S

N-(3-{(4-Ethoxyphenyl)[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4,5-dimethyl-2-thienyl)benzamide

  • Molecular FormulaC28H35N3O3S
  • Average mass493.661 Da
  • Monoisotopic mass493.239899 Da
  • ChemSpider ID3318779

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

Benzamide, N-[3-[(4-ethoxyphenyl)[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-4,5-dimethyl-2-thienyl]- [ACD/Index Name]
N-(3-{(4-Ethoxyphenyl)[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4,5-dimethyl-2-thienyl)benzamid [German] [ACD/IUPAC Name]
N-(3-{(4-Ethoxyphenyl)[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-4,5-dimethyl-2-thienyl)benzamide [ACD/IUPAC Name]
N-(3-{(4-Éthoxyphényl)[4-(2-hydroxyéthyl)-1-pipérazinyl]méthyl}-4,5-diméthyl-2-thiényl)benzamide [French] [ACD/IUPAC Name]
N-(3-{(4-Ethoxyphenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-4,5-dimethyl-2-thienyl)benzamide
N-[3-[(4-ethoxyphenyl)-[4-(2-hydroxyethyl)-1-piperazinyl]methyl]-4,5-dimethyl-2-thiophenyl]benzamide
112632-96-9 [RN]
631858-73-6 [RN]
AC1N30GC
AGN-PC-0K1MXS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000722063 [DBID]
SMR000236722 [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: 591.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 311.7±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 143.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 25.85
    ACD/KOC (pH 5.5): 148.33
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 448.20
    ACD/KOC (pH 7.4): 2571.41
    Polar Surface Area: 93 Å2
    Polarizability: 57.1±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 407.2±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-019  (Modified Grain method)
    Subcooled liquid VP: 4.1E-016 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):  0.2095
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.682 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 :   3.95E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.191E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -20.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8402
   Biowin2 (Non-Linear Model)     :   0.6373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5186  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0685
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4035
 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):  5.47E-014 Pa (4.1E-016 mm Hg)
  Log Koa (Koawin est  ): 24.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+007 
       Octanol/air (Koa) model:  2.36E+012 
   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 = 414.0684 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.599 Min
   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    :  6.082E+004
      Log Koc:  4.784 

 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 = 1.873 (BCF = 74.62)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.293E+019  hours   (1.372E+018 days)
    Half-Life from Model Lake : 3.593E+020  hours   (1.497E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       3.13e-007       0.62         1000       
   Water     3.87            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.72            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

    Click to predict properties on the Chemicalize site


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