ChemSpider 2D Image | 1-Benzofuran-2-yl(4-{3-[(2-furylmethyl)amino]-4-nitrophenyl}-1-piperazinyl)methanone | C24H22N4O5

1-Benzofuran-2-yl(4-{3-[(2-furylmethyl)amino]-4-nitrophenyl}-1-piperazinyl)methanone

  • Molecular FormulaC24H22N4O5
  • Average mass446.455 Da
  • Monoisotopic mass446.159027 Da
  • ChemSpider ID2189443

More details:

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

1-Benzofuran-2-yl(4-{3-[(2-furylmethyl)amino]-4-nitrophenyl}-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
1-Benzofuran-2-yl(4-{3-[(2-furylmethyl)amino]-4-nitrophenyl}-1-piperazinyl)methanone [ACD/IUPAC Name]
1-Benzofuran-2-yl(4-{3-[(2-furylméthyl)amino]-4-nitrophényl}-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
1-Benzofuran-2-yl(4-{3-[(2-furylmethyl)amino]-4-nitrophenyl}piperazin-1-yl)methanone
Methanone, 2-benzofuranyl[4-[3-[(2-furanylmethyl)amino]-4-nitrophenyl]-1-piperazinyl]- [ACD/Index Name]
1-benzofuran-2-yl(4-{3-[(furan-2-ylmethyl)amino]-4-nitrophenyl}piperazin-1-yl)methanone
1-benzofuran-2-yl-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
432534-04-8 [RN]
5-[4-(1-BENZOFURAN-2-CARBONYL)PIPERAZIN-1-YL]-N-(FURAN-2-YLMETHYL)-2-NITROANILINE
5-[4-(1-BENZOFURAN-2-CARBONYL)PIPERAZIN-1-YL]-N-[(FURAN-2-YL)METHYL]-2-NITROANILINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3045/0128537 [DBID]
EU-0078709 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 690.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.2±3.0 kJ/mol
    Flash Point: 371.5±31.5 °C
    Index of Refraction: 1.689
    Molar Refractivity: 122.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 713.84
    ACD/KOC (pH 5.5): 3838.68
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 713.99
    ACD/KOC (pH 7.4): 3839.48
    Polar Surface Area: 108 Å2
    Polarizability: 48.7±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 321.5±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-013  (Modified Grain method)
    Subcooled liquid VP: 4.25E-011 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):  1.469
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17844 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.159E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -15.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0011
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5990  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9043  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8060
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8356
 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):  5.67E-009 Pa (4.25E-011 mm Hg)
  Log Koa (Koawin est  ): 19.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  529 
       Octanol/air (Koa) model:  5.57E+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 = 288.4769 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.696 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.788E+005
      Log Koc:  5.944 

 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 = 2.031 (BCF = 107.3)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.239E+014  hours   (1.349E+013 days)
    Half-Life from Model Lake : 3.533E+015  hours   (1.472E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       2.58e-007       0.89         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

    Click to predict properties on the Chemicalize site


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