ChemSpider 2D Image | 3-Methyl-N-[3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide | C19H28N2O2S

3-Methyl-N-[3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide

  • Molecular FormulaC19H28N2O2S
  • Average mass348.503 Da
  • Monoisotopic mass348.187134 Da
  • ChemSpider ID12922200

More details:

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

3-Methyl-N-[3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamid [German] [ACD/IUPAC Name]
3-Methyl-N-[3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide [ACD/IUPAC Name]
3-Méthyl-N-[3-(1-pipéridinylcarbonyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]butanamide [French] [ACD/IUPAC Name]
Butanamide, 3-methyl-N-[4,5,6,7-tetrahydro-3-(1-piperidinylcarbonyl)benzo[b]thien-2-yl]- [ACD/Index Name]
3-methyl-N-[3-(1-piperidinylcarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]butanamide
3-methyl-N-[3-(piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
3-Methyl-N-[3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-butyramide
3-methyl-N-[3-(piperidylcarbonyl)(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)]butanamide
MFCD08724767

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.8±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1428.62
ACD/KOC (pH 5.5): 6307.94
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1428.63
ACD/KOC (pH 7.4): 6307.96
Polar Surface Area: 78 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 293.8±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-011  (Modified Grain method)
    Subcooled liquid VP: 6.33E-009 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):  1.149
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -9.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1113
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1709  (months      )
   Biowin4 (Primary Survey Model) :   3.6187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0451
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6823
 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):  8.44E-007 Pa (6.33E-009 mm Hg)
  Log Koa (Koawin est  ): 13.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55 
       Octanol/air (Koa) model:  6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.0215 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5404
      Log Koc:  3.733 

 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 = 2.673 (BCF = 470.9)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.554E+007  hours   (1.898E+006 days)
    Half-Life from Model Lake : 4.968E+008  hours   (2.07E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0129          1.22         1000       
   Water     9.67            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  7.21            1.3e+004     0          
     Persistence Time: 2.37e+003 hr

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