ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-2-[4-(2-fluorophenyl)-1-piperazinyl]acetamide | C19H20FN3O3

N-(1,3-Benzodioxol-5-yl)-2-[4-(2-fluorophenyl)-1-piperazinyl]acetamide

  • Molecular FormulaC19H20FN3O3
  • Average mass357.379 Da
  • Monoisotopic mass357.148865 Da
  • ChemSpider ID930964

More details:

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

1-Piperazineacetamide, N-1,3-benzodioxol-5-yl-4-(2-fluorophenyl)- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-2-[4-(2-fluorophenyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-[4-(2-fluorophényl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-[4-(2-fluorphenyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
491867-82-4 [RN]
AC1LLX5T
AG-B-08677
AGN-PC-0K0EL2
AKOS001119560
CTK7G6660
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-990/40758335 [DBID]
BAS 08246497 [DBID]
EU-0099604 [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: 547.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 284.8±30.1 °C
    Index of Refraction: 1.629
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 19.30
    ACD/KOC (pH 5.5): 211.55
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 56.84
    ACD/KOC (pH 7.4): 622.99
    Polar Surface Area: 54 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 266.7±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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  1355
       log Kow used: 0.72 (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 :   3.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.269E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -12.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1277
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4213  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1743
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5724
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 13.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  8.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 389.0838 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.793 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195
      Log Koc:  2.290 

 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: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.86E+011  hours   (1.192E+010 days)
    Half-Life from Model Lake :  3.12E+012  hours   (1.3E+011 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       3e-006          0.587        1000       
   Water     50.1            4.32e+003    1000       
   Soil      49.8            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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