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ChemSpider 2D Image | (5-Methyl-3-thienyl)[4-(2-pyridinyl)-1-piperazinyl]methanone | C15H17N3OS

(5-Methyl-3-thienyl)[4-(2-pyridinyl)-1-piperazinyl]methanone

  • Molecular FormulaC15H17N3OS
  • Average mass287.380 Da
  • Monoisotopic mass287.109222 Da
  • ChemSpider ID1046141

More details:

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

(5-Methyl-3-thienyl)[4-(2-pyridinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(5-Methyl-3-thienyl)[4-(2-pyridinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(5-Méthyl-3-thiényl)[4-(2-pyridinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(5-Methyl-3-thienyl)[4-(pyridin-2-yl)piperazin-1-yl]methanone
Methanone, (5-methyl-3-thienyl)[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
(5-methylthiophen-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
(5-Methyl-thiophen-3-yl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
(5-methylthiophen-3-yl)[4-(pyridin-2-yl)piperazin-1-yl]methanone
1-(5-METHYLTHIOPHENE-3-CARBONYL)-4-(PYRIDIN-2-YL)PIPERAZINE
1-[(5-methyl-3-thienyl)carbonyl]-4-(2-pyridinyl)piperazine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 496.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 254.0±28.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.63
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 2.41
    ACD/KOC (pH 7.4): 32.50
    Polar Surface Area: 65 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 228.8±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.7E-006 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):  168.6
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.532E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -12.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5157
   Biowin2 (Non-Linear Model)     :   0.1591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9661  (months      )
   Biowin4 (Primary Survey Model) :   3.2633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0352
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5900
 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):  0.000227 Pa (1.7E-006 mm Hg)
  Log Koa (Koawin est  ): 14.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.323 
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2209 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2124
      Log Koc:  3.327 

 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 = 1.045 (BCF = 11.09)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.741E+011  hours   (7.255E+009 days)
    Half-Life from Model Lake :   1.9E+012  hours   (7.915E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       5.89e-008       3.05         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


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