ChemSpider 2D Image | 4-Benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-piperazinecarboxamide | C20H23N3O3

4-Benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-piperazinecarboxamide

  • Molecular FormulaC20H23N3O3
  • Average mass353.415 Da
  • Monoisotopic mass353.173950 Da
  • ChemSpider ID1216621

More details:

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

1-Piperazinecarboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(phenylmethyl)- [ACD/Index Name]
4-Benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
4-Benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-piperazinecarboxamide [ACD/IUPAC Name]
4-Benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrahydro-1(2H)-pyrazinecarboxamide
4-Benzyl-piperazine-1-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-amide
865659-72-9 [RN]
MFCD04125251 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 548.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.5±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 7.81
    ACD/KOC (pH 5.5): 89.23
    ACD/LogD (pH 7.4): 2.51
    ACD/BCF (pH 7.4): 47.16
    ACD/KOC (pH 7.4): 538.65
    Polar Surface Area: 54 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 274.4±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-008 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):  1321
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75870 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.436E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -13.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1926
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1680  (months      )
   Biowin4 (Primary Survey Model) :   3.0352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2989
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9602
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 14.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  71.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.0130 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.451 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): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1008
      Log Koc:  3.004 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.288E+012  hours   (9.535E+010 days)
    Half-Life from Model Lake : 2.496E+013  hours   (1.04E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       4.74e-007       0.656        1000       
   Water     45.6            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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