ChemSpider 2D Image | N-[4-(4-Benzoyl-1-piperazinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide | C26H25N3O4

N-[4-(4-Benzoyl-1-piperazinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID1121221

More details:






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

1,4-Benzodioxin-6-carboxamide, N-[4-(4-benzoyl-1-piperazinyl)phenyl]-2,3-dihydro- [ACD/Index Name]
N-[4-(4-Benzoyl-1-piperazinyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamid [German] [ACD/IUPAC Name]
N-[4-(4-Benzoyl-1-piperazinyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [ACD/IUPAC Name]
N-[4-(4-Benzoyl-1-pipérazinyl)phényl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide [French] [ACD/IUPAC Name]
N-[4-(4-Benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid [4-(4-benzoyl-piperazin-1-yl)-phenyl]-amide
688014-07-5 [RN]
AC1LPU8G
AGN-PC-0K3VTD
AKOS000469813
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01172611 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 609.8±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: 322.6±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 125.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.48
ACD/KOC (pH 5.5): 685.34
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.95
ACD/KOC (pH 7.4): 690.34
Polar Surface Area: 71 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 337.6±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-015  (Modified Grain method)
    Subcooled liquid VP: 3.15E-012 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):  97.79
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.578E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -15.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1848
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8605  (months      )
   Biowin4 (Primary Survey Model) :   3.3161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2250
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4704
 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):  4.2E-010 Pa (3.15E-012 mm Hg)
  Log Koa (Koawin est  ): 16.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E+003 
       Octanol/air (Koa) model:  7.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 442.1630 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.417 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1550
      Log Koc:  3.190 

 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 = 0.403 (BCF = 2.532)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.844E+013  hours   (2.435E+012 days)
    Half-Life from Model Lake : 6.375E+014  hours   (2.656E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000114        0.523        1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr




                    

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