ChemSpider 2D Image | [4-(2-pyridinyl)piperazino](2-thienyl)methanone | C14H15N3OS

[4-(2-pyridinyl)piperazino](2-thienyl)methanone

  • Molecular FormulaC14H15N3OS
  • Average mass273.353 Da
  • Monoisotopic mass273.093567 Da
  • ChemSpider ID643048

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

(4-Pyridin-2-yl-piperazin-1-yl)-thiophen-2-yl-methanone
[4-(2-Pyridinyl)-1-piperazinyl](2-thienyl)methanon [German] [ACD/IUPAC Name]
[4-(2-Pyridinyl)-1-piperazinyl](2-thienyl)methanone [ACD/IUPAC Name]
[4-(2-Pyridinyl)-1-pipérazinyl](2-thiényl)méthanone [French] [ACD/IUPAC Name]
[4-(2-pyridinyl)piperazino](2-thienyl)methanone
[4-(Pyridin-2-yl)piperazin-1-yl](2-thienyl)methanone
Methanone, [4-(2-pyridinyl)-1-piperazinyl]-2-thienyl- [ACD/Index Name]
(4-pyridin-2-ylpiperazin-1-yl)-thiophen-2-ylmethanone
[4-(pyridin-2-yl)piperazin-1-yl](thiophen-2-yl)methanone
1-(2-pyridinyl)-4-(2-thienylcarbonyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03216881 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 476.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 241.9±27.3 °C
    Index of Refraction: 1.636
    Molar Refractivity: 76.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.04
    ACD/LogD (pH 5.5): -0.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 1.25
    ACD/KOC (pH 7.4): 20.91
    Polar Surface Area: 65 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 212.5±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-008  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  595.2
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0653e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.717E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -12.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4677
   Biowin2 (Non-Linear Model)     :   0.1148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0719  (months      )
   Biowin4 (Primary Survey Model) :   3.3520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0436
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3136
 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):  0.000437 Pa (3.28E-006 mm Hg)
  Log Koa (Koawin est  ): 14.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00686 
       Octanol/air (Koa) model:  61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.199 
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2858 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1311
      Log Koc:  3.118 

 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 = 0.624 (BCF = 4.204)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+011  hours   (7.801E+009 days)
    Half-Life from Model Lake : 2.043E+012  hours   (8.511E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       5.67e-008       3.12         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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