ChemSpider 2D Image | N-(4-Chlorophenyl)-2-{[(4-methyl-1-piperidinyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C23H28ClN3O2S

N-(4-Chlorophenyl)-2-{[(4-methyl-1-piperidinyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC23H28ClN3O2S
  • Average mass446.005 Da
  • Monoisotopic mass445.159088 Da
  • ChemSpider ID4032948

More details:

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

1-Piperidineacetamide, N-[3-[[(4-chlorophenyl)amino]carbonyl]-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]-4-methyl- [ACD/Index Name]
N-(4-Chlorophenyl)-2-{[(4-methyl-1-piperidinyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-{[2-(4-méthyl-1-pipéridinyl)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-{[(4-methyl-1-piperidinyl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 592.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.3±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 124.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 111.23
ACD/KOC (pH 5.5): 353.39
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 2995.29
ACD/KOC (pH 7.4): 9516.32
Polar Surface Area: 90 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 343.2±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-015  (Modified Grain method)
    Subcooled liquid VP: 2.12E-012 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):  0.4374
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  254.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.569E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -10.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5678
   Biowin2 (Non-Linear Model)     :   0.1015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6437  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1872
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1328
 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):  2.83E-010 Pa (2.12E-012 mm Hg)
  Log Koa (Koawin est  ): 14.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+004 
       Octanol/air (Koa) model:  54.8 
   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 = 198.0897 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   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    :  9.96E+004
      Log Koc:  4.998 

 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 = 2.508 (BCF = 321.8)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.633E+008  hours   (3.18E+007 days)
    Half-Life from Model Lake : 8.326E+009  hours   (3.469E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00501         0.496        1000       
   Water     6.23            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  4.17            3.89e+004    0          
     Persistence Time: 4.63e+003 hr

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