ChemSpider 2D Image | [4-(1,3-benzodioxol-5-ylmethyl)piperazino](3,5-dimethyl-4-isoxazolyl)methanone | C18H21N3O4

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

  • Molecular FormulaC18H21N3O4
  • Average mass343.377 Da
  • Monoisotopic mass343.153198 Da
  • ChemSpider ID639993

More details:

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

[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](3,5-dimethyl-1,2-oxazol-4-yl)methanon [German] [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl](3,5-dimethyl-1,2-oxazol-4-yl)methanone [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl](3,5-diméthyl-1,2-oxazol-4-yl)méthanone [French] [ACD/IUPAC Name]
[4-(1,3-benzodioxol-5-ylmethyl)piperazino](3,5-dimethyl-4-isoxazolyl)methanone
Methanone, [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl](3,5-dimethyl-4-isoxazolyl)- [ACD/Index Name]
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,5-dimethyl-isoxazol-4-yl)-methanone
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl](3,5-dimethyl-1,2-oxazol-4-yl)methanone
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
1-(1,3-benzodioxol-5-ylmethyl)-4-[(3,5-dimethyl-4-isoxazolyl)carbonyl]piperazine
4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl 3,5-dimethylisoxazol-4-yl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000066284 [DBID]
SMR000080706 [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: 531.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.1±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.53
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.01
    ACD/KOC (pH 5.5): 21.49
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.35
    ACD/KOC (pH 7.4): 113.81
    Polar Surface Area: 68 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 263.6±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-009  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  323.5
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94339 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 :   5.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.841E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -13.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0036
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9643  (months      )
   Biowin4 (Primary Survey Model) :   3.1132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0152
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8593
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 13.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  10.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.6222 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.080 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): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.8
      Log Koc:  2.498 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.814E+012  hours   (7.56E+010 days)
    Half-Life from Model Lake : 1.979E+013  hours   (8.247E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.14e-008       0.52         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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