ChemSpider 2D Image | 3-(4-Pyridin-2-yl-piperazine-1-carbonyl)-chromen-2-one | C19H17N3O3

3-(4-Pyridin-2-yl-piperazine-1-carbonyl)-chromen-2-one

  • Molecular FormulaC19H17N3O3
  • Average mass335.357 Da
  • Monoisotopic mass335.126984 Da
  • ChemSpider ID676331

More details:

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

2H-1-Benzopyran-2-one, 3-[[4-(2-pyridinyl)-1-piperazinyl]carbonyl]- [ACD/Index Name]
3-(4-Pyridin-2-yl-piperazine-1-carbonyl)-chromen-2-one
3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-2H-chromen-2-one
3-[4-(pyridin-2-yl)piperazine-1-carbonyl]chromen-2-one
3-{[4-(2-Pyridinyl)-1-piperazinyl]carbonyl}-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-{[4-(2-Pyridinyl)-1-piperazinyl]carbonyl}-2H-chromen-2-one [ACD/IUPAC Name]
3-{[4-(2-Pyridinyl)-1-pipérazinyl]carbonyl}-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}-2H-chromen-2-one
3-(4-(pyridin-2-yl)piperazine-1-carbonyl)-2H-chromen-2-one
3-(4-pyridin-2-ylpiperazine-1-carbonyl)chromen-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01377084 [DBID]
MLS000061832 [DBID]
SMR000070310 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 630.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.3±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 90.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): -0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.35
    Polar Surface Area: 63 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 248.4±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-011  (Modified Grain method)
    Subcooled liquid VP: 7.81E-009 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):  463.2
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.716E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -15.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6124
   Biowin2 (Non-Linear Model)     :   0.7607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0751  (months      )
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2173
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3107
 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):  1.04E-006 Pa (7.81E-009 mm Hg)
  Log Koa (Koawin est  ): 17.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88 
       Octanol/air (Koa) model:  5.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1342 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5337
      Log Koc:  3.727 

 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 = 0.395 (BCF = 2.482)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.762E+014  hours   (1.568E+013 days)
    Half-Life from Model Lake : 4.104E+015  hours   (1.71E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       4.5e-009        2.43         1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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