ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-phenyl-1-piperazinyl)acetamide | C20H23N3O3

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-phenyl-1-piperazinyl)acetamide

  • Molecular FormulaC20H23N3O3
  • Average mass353.415 Da
  • Monoisotopic mass353.173950 Da
  • ChemSpider ID854054

More details:

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

1-Piperazineacetamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl- [ACD/Index Name]
MFCD02167352 [MDL number]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-phenyl-1-piperazinyl)acetamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-phenyl-1-piperazinyl)acetamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(4-phényl-1-pipérazinyl)acétamide [French] [ACD/IUPAC Name]
N-(2,3-DIHYDRO-BENZO(1,4)DIOXIN-6-YL)-2-(4-PHENYL-PIPERAZIN-1-YL)-ACETAMIDE
329779-29-5 [RN]
JS-1744
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazin-1-yl)acetamide
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylpiperazino)acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 564.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 294.9±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 10.02
    ACD/KOC (pH 5.5): 121.62
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.17
    ACD/KOC (pH 7.4): 475.53
    Polar Surface Area: 54 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 280.2±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-011  (Modified Grain method)
    Subcooled liquid VP: 5.72E-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):  2176
       log Kow used: 0.51 (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:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.741E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -13.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1877
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8590  (months      )
   Biowin4 (Primary Survey Model) :   2.9527  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1520
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5696
 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):  7.63E-007 Pa (5.72E-009 mm Hg)
  Log Koa (Koawin est  ): 13.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93 
       Octanol/air (Koa) model:  22.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 497.9989 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.464 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  217.5
      Log Koc:  2.338 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.252E+012  hours   (5.217E+010 days)
    Half-Life from Model Lake : 1.366E+013  hours   (5.692E+011 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       2.3e-006        0.47         1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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