ChemSpider 2D Image | (2-Methyl-5-phenyl-3-furyl)[4-(4-nitrophenyl)-1-piperazinyl]methanone | C22H21N3O4

(2-Methyl-5-phenyl-3-furyl)[4-(4-nitrophenyl)-1-piperazinyl]methanone

  • Molecular FormulaC22H21N3O4
  • Average mass391.420 Da
  • Monoisotopic mass391.153198 Da
  • ChemSpider ID3253696

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

(2-Methyl-5-phenyl-3-furyl)[4-(4-nitrophenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(2-Methyl-5-phenyl-3-furyl)[4-(4-nitrophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(2-Méthyl-5-phényl-3-furyl)[4-(4-nitrophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(2-Methyl-5-phenyl-3-furyl)[4-(4-nitrophenyl)piperazin-1-yl]methanone
Methanone, (2-methyl-5-phenyl-3-furanyl)[4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
(2-methyl-5-phenylfuran-3-yl)[4-(4-nitrophenyl)piperazin-1-yl]methanone
(2-methyl-5-phenylfuran-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
1-(2-methyl-5-phenyl-3-furoyl)-4-(4-nitrophenyl)piperazine
1-(2-methyl-5-phenylfuran-3-carbonyl)-4-(4-nitrophenyl)piperazine
2-methyl-5-phenyl(3-furyl) 4-(4-nitrophenyl)piperazinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2060/0086676 [DBID]
ZINC04498684 [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: 624.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.5±31.5 °C
    Index of Refraction: 1.623
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 725.95
    ACD/KOC (pH 5.5): 3885.34
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 726.00
    ACD/KOC (pH 7.4): 3885.61
    Polar Surface Area: 83 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 306.0±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  0.6039
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.226E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -13.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4438
   Biowin2 (Non-Linear Model)     :   0.0985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8027  (months      )
   Biowin4 (Primary Survey Model) :   3.0284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3956
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6087
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 16.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  2.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.9824 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.443E+004
      Log Koc:  4.975 

 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 = 2.337 (BCF = 217.2)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.787E+011  hours   (1.994E+010 days)
    Half-Life from Model Lake : 5.222E+012  hours   (2.176E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       1.14e-005       2.47         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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