ChemSpider 2D Image | Methyl 3-[(1-benzofuran-2-ylcarbonyl)amino]-4-(4-methyl-1-piperazinyl)benzoate | C22H23N3O4

Methyl 3-[(1-benzofuran-2-ylcarbonyl)amino]-4-(4-methyl-1-piperazinyl)benzoate

  • Molecular FormulaC22H23N3O4
  • Average mass393.436 Da
  • Monoisotopic mass393.168854 Da
  • ChemSpider ID579936

More details:

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

3-[(1-Benzofuran-2-ylcarbonyl)amino]-4-(4-méthyl-1-pipérazinyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(2-benzofuranylcarbonyl)amino]-4-(4-methyl-1-piperazinyl)-, methyl ester [ACD/Index Name]
Methyl 3-[(1-benzofuran-2-ylcarbonyl)amino]-4-(4-methyl-1-piperazinyl)benzoate [ACD/IUPAC Name]
Methyl-3-[(1-benzofuran-2-ylcarbonyl)amino]-4-(4-methyl-1-piperazinyl)benzoat [German] [ACD/IUPAC Name]
3-[(Benzofuran-2-carbonyl)-amino]-4-(4-methyl-piperazin-1-yl)-benzoic acid methyl ester
839682-59-6 [RN]
METHYL 3-(1-BENZOFURAN-2-AMIDO)-4-(4-METHYLPIPERAZIN-1-YL)BENZOATE
methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-methylpiperazin-1-yl)benzoate
methyl 3-(benzofuran-2-carboxamido)-4-(4-methylpiperazin-1-yl)benzoate
methyl 3-[(1-benzofuran-2-ylcarbonyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

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

MLS000084354 [DBID]
SMR000047747 [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: 500.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.6±30.1 °C
    Index of Refraction: 1.646
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 1.67
    ACD/KOC (pH 5.5): 14.39
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 65.48
    ACD/KOC (pH 7.4): 564.00
    Polar Surface Area: 75 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 306.4±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 3.88E-010 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):  5.203
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.954 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -15.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5340
   Biowin2 (Non-Linear Model)     :   0.4370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9061  (months      )
   Biowin4 (Primary Survey Model) :   3.1385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0122
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1123
 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):  5.17E-008 Pa (3.88E-010 mm Hg)
  Log Koa (Koawin est  ): 19.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58 
       Octanol/air (Koa) model:  3.3E+006 
   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 = 168.8517 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.531E+004
      Log Koc:  4.185 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.929E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.460  years  
  Kb Half-Life at pH 7:      24.598  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.834 (BCF = 68.22)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.281E+014  hours   (1.367E+013 days)
    Half-Life from Model Lake : 3.579E+015  hours   (1.491E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       6.57e-008       1.52         1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement