ChemSpider 2D Image | N-(3-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}phenyl)benzamide | C26H25N3O4

N-(3-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}phenyl)benzamide

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID1093608

More details:






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

Benzamide, N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl]phenyl]- [ACD/Index Name]
N-(3-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}phenyl)benzamid [German] [ACD/IUPAC Name]
N-(3-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}phenyl)benzamide [ACD/IUPAC Name]
N-(3-{[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]carbonyl}phényl)benzamide [French] [ACD/IUPAC Name]
C26H25N3O4
MFCD03639261
N-(3-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl}phenyl)benzamide
N-(3-{[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]carbonyl}phenyl)benzamide
N-[3-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazine-1-carbonyl)-phenyl]-benzamide
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.6±30.1 °C
Index of Refraction: 1.673
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 12.35
ACD/KOC (pH 5.5): 136.06
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 54.78
ACD/KOC (pH 7.4): 603.38
Polar Surface Area: 71 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 333.9±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-015  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  103.4
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.14 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 :   1.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.641E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -15.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.563
      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)    :  -0.1953
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3244
 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):  4.49E-010 Pa (3.37E-012 mm Hg)
  Log Koa (Koawin est  ): 16.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E+003 
       Octanol/air (Koa) model:  8.97E+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 = 401.2612 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.192 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.1
      Log Koc:  2.668 

 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 = 0.382 (BCF = 2.409)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.339E+013  hours   (3.058E+012 days)
    Half-Life from Model Lake : 8.007E+014  hours   (3.336E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       8.56e-005       0.523        1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.43e+003 hr




                    

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