ChemSpider 2D Image | 6-Methyl-2-({[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C20H26N6O2S

6-Methyl-2-({[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC20H26N6O2S
  • Average mass414.524 Da
  • Monoisotopic mass414.183807 Da
  • ChemSpider ID12781443

More details:

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

1-Piperazineacetamide, N-[3-(aminocarbonyl)-4,5,6,7-tetrahydro-6-methylbenzo[b]thien-2-yl]-4-(2-pyrimidinyl)- [ACD/Index Name]
6-Methyl-2-({[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
6-Methyl-2-({[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
6-Méthyl-2-({2-[4-(2-pyrimidinyl)-1-pipérazinyl]acétyl}amino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
6-methyl-2-({[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
6-Methyl-2-[2-(4-pyrimidin-2-yl-piperazin-1-yl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
6-methyl-2-[2-(4-pyrimidin-2-ylpiperazinyl)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
MFCD05071331

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 43.74
ACD/KOC (pH 5.5): 477.53
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.87
ACD/KOC (pH 7.4): 642.63
Polar Surface Area: 133 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 312.8±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  661.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-015  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  34.63
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1952 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 :   3.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.434E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -14.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.3129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5154  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3633
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5934
 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):  2.4E-010 Pa (1.8E-012 mm Hg)
  Log Koa (Koawin est  ): 17.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+004 
       Octanol/air (Koa) model:  2.5E+004 
   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 = 308.8272 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.937 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    :  4983
      Log Koc:  3.697 

 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 = 0.974 (BCF = 9.413)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.358E+013  hours   (1.399E+012 days)
    Half-Life from Model Lake : 3.663E+014  hours   (1.526E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.000142        0.831        1000       
   Water     19              4.32e+003    1000       
   Soil      80.9            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 3.49e+003 hr

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