ChemSpider 2D Image | [4-(1,3-benzodioxol-5-ylmethyl)piperazino](5-methyl-3-phenyl-4-isoxazolyl)methanone | C23H23N3O4

[4-(1,3-benzodioxol-5-ylmethyl)piperazino](5-methyl-3-phenyl-4-isoxazolyl)methanone

  • Molecular FormulaC23H23N3O4
  • Average mass405.446 Da
  • Monoisotopic mass405.168854 Da
  • ChemSpider ID985701

More details:

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

[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanon [German] [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl](5-méthyl-3-phényl-1,2-oxazol-4-yl)méthanone [French] [ACD/IUPAC Name]
[4-(1,3-benzodioxol-5-ylmethyl)piperazino](5-methyl-3-phenyl-4-isoxazolyl)methanone
Methanone, [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl](5-methyl-3-phenyl-4-isoxazolyl)- [ACD/Index Name]
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(5-methyl-3-phenyl-isoxazol-4-yl)-methanone
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]piperazine
1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12971063 [DBID]
BAS 03589560 [DBID]
EU-0012533 [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: 610.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.9±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 110.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.19
    ACD/BCF (pH 5.5): 3.18
    ACD/KOC (pH 5.5): 49.68
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 15.91
    ACD/KOC (pH 7.4): 248.51
    Polar Surface Area: 68 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 312.7±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-012  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  251.8
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1408.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -14.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0474
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9240  (months      )
   Biowin4 (Primary Survey Model) :   3.0971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2002
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7465
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 15.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  2.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 406.8735 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.928 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7342
      Log Koc:  3.866 

 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 = 0.248 (BCF = 1.769)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.834E+013  hours   (1.181E+012 days)
    Half-Life from Model Lake : 3.092E+014  hours   (1.288E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       5.15e-007       0.517        1000       
   Water     39.9            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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