ChemSpider 2D Image | 5-(2-Furyl)-2-[({2-[4-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-piperazinyl]ethyl}amino)methylene]-1,3-cyclohexanedione | C25H27N3O5

5-(2-Furyl)-2-[({2-[4-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-piperazinyl]ethyl}amino)methylene]-1,3-cyclohexanedione

  • Molecular FormulaC25H27N3O5
  • Average mass449.499 Da
  • Monoisotopic mass449.195068 Da
  • ChemSpider ID3197548

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Cyclohexanedione, 2-[[[2-[4-(1,3-dihydro-3-oxo-1-isobenzofuranyl)-1-piperazinyl]ethyl]amino]methylene]-5-(2-furanyl)- [ACD/Index Name]
5-(2-Furyl)-2-[({2-[4-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-piperazinyl]ethyl}amino)methylen]-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5-(2-Furyl)-2-[({2-[4-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-piperazinyl]ethyl}amino)methylene]-1,3-cyclohexanedione [ACD/IUPAC Name]
5-(2-Furyl)-2-[({2-[4-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-pipérazinyl]éthyl}amino)méthylène]-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5-(2-Furyl)-2-[({2-[4-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)piperazin-1-yl]ethyl}amino)methylene]cyclohexane-1,3-dione
5-(furan-2-yl)-2-(((2-(4-(3-oxo-1,3-dihydroisobenzofuran-1-yl)piperazin-1-yl)ethyl)amino)methylene)cyclohexane-1,3-dione
5-(furan-2-yl)-2-[({2-[4-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)piperazin-1-yl]ethyl}amino)methylidene]cyclohexane-1,3-dione
517868-59-6 [RN]
5-Furan-2-yl-2-({2-[4-(3-oxo-1,3-dihydro-isobenzofuran-1-yl)-piperazin-1-yl]-ethylamino}-methylene)-cyclohexane-1,3-dione

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 665.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 356.4±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 121.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): -0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.48
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 5.28
    ACD/KOC (pH 7.4): 94.09
    Polar Surface Area: 92 Å2
    Polarizability: 48.0±0.5 10-24cm3
    Surface Tension: 63.3±3.0 dyne/cm
    Molar Volume: 333.3±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-014  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  1725
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27424 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -20.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5194
   Biowin2 (Non-Linear Model)     :   0.0493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7411  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7825  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0791
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2062
 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):  2.19E-009 Pa (1.64E-011 mm Hg)
  Log Koa (Koawin est  ): 21.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+003 
       Octanol/air (Koa) model:  4.78E+008 
   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 = 429.4037 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.934 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.425E+004
      Log Koc:  4.385 

 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 = 0.154 (BCF = 1.427)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.662E+018  hours   (3.193E+017 days)
    Half-Life from Model Lake : 8.359E+019  hours   (3.483E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.3e-010        0.596        1000       
   Water     45.5            4.32e+003    1000       
   Soil      54.4            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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