ChemSpider 2D Image | 4-Methyl-N-{6-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}benzamide | C23H29N3O2S

4-Methyl-N-{6-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}benzamide

  • Molecular FormulaC23H29N3O2S
  • Average mass411.560 Da
  • Monoisotopic mass411.198059 Da
  • ChemSpider ID2147144

More details:

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

4-Methyl-N-{6-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-{6-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}benzamide [ACD/IUPAC Name]
4-Méthyl-N-{6-méthyl-3-[(4-méthyl-1-pipérazinyl)carbonyl]-4,5,6,7-tétrahydro-1-benzothiophén-2-yl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-methyl-N-[4,5,6,7-tetrahydro-6-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]benzo[b]thien-2-yl]- [ACD/Index Name]
4-METHYL-N-[6-METHYL-3-(4-METHYLPIPERAZINE-1-CARBONYL)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-2-YL]BENZAMIDE
4-Methyl-N-[6-methyl-3-(4-methyl-piperazine-1-carbonyl)-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl]-benzamide
4-methyl-N-{6-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}benzamide
4-methyl-N-{6-methyl-3-[(4-methylpiperazin-1-yl)carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}benzamide
N-{6-methyl-3-[(4-methylpiperazinyl)carbonyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)}(4-methylphenyl)carboxamide

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

A2016/0084627 [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: 547.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 285.1±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 119.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 90.00
ACD/KOC (pH 5.5): 431.70
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 938.13
ACD/KOC (pH 7.4): 4499.86
Polar Surface Area: 81 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 337.0±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-013  (Modified Grain method)
    Subcooled liquid VP: 8.17E-011 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):  1.471
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1664.6 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 :   1.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.467E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -11.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8213
   Biowin2 (Non-Linear Model)     :   0.7112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8516  (months      )
   Biowin4 (Primary Survey Model) :   3.3083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1182
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0878
 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):  1.09E-008 Pa (8.17E-011 mm Hg)
  Log Koa (Koawin est  ): 15.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  275 
       Octanol/air (Koa) model:  321 
   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 = 244.9774 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.524 Hrs
   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    :  1.232E+005
      Log Koc:  5.091 

 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 = 2.227 (BCF = 168.8)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+010  hours   (4.194E+008 days)
    Half-Life from Model Lake : 1.098E+011  hours   (4.575E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00724         0.813        1000       
   Water     10.3            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  1.89            1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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