ChemSpider 2D Image | 1,3-Benzodioxol-5-yl[4-(2-pyridinyl)-1-piperazinyl]methanone | C17H17N3O3

1,3-Benzodioxol-5-yl[4-(2-pyridinyl)-1-piperazinyl]methanone

  • Molecular FormulaC17H17N3O3
  • Average mass311.335 Da
  • Monoisotopic mass311.126984 Da
  • ChemSpider ID2190575

More details:

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

1,3-Benzodioxol-5-yl[4-(2-pyridinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
1,3-Benzodioxol-5-yl[4-(2-pyridinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
1,3-Benzodioxol-5-yl[4-(2-pyridinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, 1,3-benzodioxol-5-yl[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
1-(1,3-benzodioxol-5-ylcarbonyl)-4-(2-pyridinyl)piperazine
1,3-benzodioxol-5-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
1,3-benzodioxol-5-yl[4-(pyridin-2-yl)piperazin-1-yl]methanone
112632-96-9 [RN]
433244-77-0 [RN]
Benzo[1,3]dioxol-5-yl-(4-pyridin-2-yl-piperazin-1-yl)-methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000665448 [DBID]
SMR000270691 [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: 542.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 281.9±30.1 °C
    Index of Refraction: 1.636
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.13
    ACD/LogD (pH 5.5): -1.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.34
    Polar Surface Area: 55 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 234.2±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-009  (Modified Grain method)
    Subcooled liquid VP: 4.18E-007 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):  3374
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.313E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -13.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2451
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9706  (months      )
   Biowin4 (Primary Survey Model) :   3.2778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0528
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8824
 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):  5.57E-005 Pa (4.18E-007 mm Hg)
  Log Koa (Koawin est  ): 14.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0538 
       Octanol/air (Koa) model:  78.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.66 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.1451 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.832 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.02
      Log Koc:  1.806 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.562E+012  hours   (1.484E+011 days)
    Half-Life from Model Lake : 3.886E+013  hours   (1.619E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.2e-008        0.837        1000       
   Water     46.9            1.44e+003    1000       
   Soil      53              2.88e+003    1000       
   Sediment  0.0946          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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