ChemSpider 2D Image | 6-Methyl-2-{[(4-methyl-1-piperidinyl)acetyl]amino}-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C24H31N3O2S

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

  • Molecular FormulaC24H31N3O2S
  • Average mass425.587 Da
  • Monoisotopic mass425.213684 Da
  • ChemSpider ID2939989

More details:

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

1-Piperidineacetamide, 4-methyl-N-[4,5,6,7-tetrahydro-6-methyl-3-[(phenylamino)carbonyl]benzo[b]thien-2-yl]- [ACD/Index Name]
6-Methyl-2-{[(4-methyl-1-piperidinyl)acetyl]amino}-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
6-Methyl-2-{[(4-methyl-1-piperidinyl)acetyl]amino}-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
6-Méthyl-2-{[2-(4-méthyl-1-pipéridinyl)acétyl]amino}-N-phényl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
6-methyl-2-[2-(4-methylpiperidin-1-yl)acetamido]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
6-Methyl-2-[2-(4-methyl-piperidin-1-yl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid phenylamide
6-methyl-2-{[(4-methylpiperidin-1-yl)acetyl]amino}-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 577.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.8±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 124.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 65.76
ACD/KOC (pH 5.5): 240.31
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 1808.27
ACD/KOC (pH 7.4): 6608.41
Polar Surface Area: 90 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 351.2±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-015  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  0.1904
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  361.62 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 :   2.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.706E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -9.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8881
   Biowin2 (Non-Linear Model)     :   0.8726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9175  (months      )
   Biowin4 (Primary Survey Model) :   3.3615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1313
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5278
 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):  5.35E-010 Pa (4.01E-012 mm Hg)
  Log Koa (Koawin est  ): 14.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E+003 
       Octanol/air (Koa) model:  114 
   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 = 269.6171 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.563 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  1.799E+005
      Log Koc:  5.255 

 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 = 2.949 (BCF = 888.9)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.179E+008  hours   (1.741E+007 days)
    Half-Life from Model Lake : 4.559E+009  hours   (1.9E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.0174          0.754        1000       
   Water     10.5            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  18              1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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