ChemSpider 2D Image | 2-Furyl(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}-1-piperazinyl)methanone | C23H24N4O4

2-Furyl(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}-1-piperazinyl)methanone

  • Molecular FormulaC23H24N4O4
  • Average mass420.461 Da
  • Monoisotopic mass420.179749 Da
  • ChemSpider ID2188338

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

2-Furyl(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
2-Furyl(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}-1-piperazinyl)methanone [ACD/IUPAC Name]
2-Furyl(4-{4-nitro-3-[(2-phényléthyl)amino]phényl}-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
2-Furyl(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}piperazin-1-yl)methanone
Methanone, 2-furanyl[4-[4-nitro-3-[(2-phenylethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
2-furyl 4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}piperazinyl ketone
432503-60-1 [RN]
5-[4-(2-furoyl)-1-piperazinyl]-2-nitro-N-(2-phenylethyl)aniline
5-[4-(FURAN-2-CARBONYL)PIPERAZIN-1-YL]-2-NITRO-N-(2-PHENYLETHYL)ANILINE
furan-2-yl(4-{4-nitro-3-[(2-phenylethyl)amino]phenyl}piperazin-1-yl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2963/0124815 [DBID]
ZINC04575241 [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: 662.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.5±3.0 kJ/mol
    Flash Point: 354.5±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 117.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.40
    ACD/BCF (pH 5.5): 1294.68
    ACD/KOC (pH 5.5): 5878.33
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1295.01
    ACD/KOC (pH 7.4): 5879.82
    Polar Surface Area: 95 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 321.1±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-012  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  1.32
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.586E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -14.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1962
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6036  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6792
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7059
 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):  5.92E-008 Pa (4.44E-010 mm Hg)
  Log Koa (Koawin est  ): 18.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  50.7 
       Octanol/air (Koa) model:  7.11E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.6212 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.893 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    :  2.692E+005
      Log Koc:  5.430 

 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 = 2.220 (BCF = 165.8)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.309E+013  hours   (9.62E+011 days)
    Half-Life from Model Lake : 2.519E+014  hours   (1.049E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       2.95e-007       0.996        1000       
   Water     4.29            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.05            3.89e+004    0          
     Persistence Time: 7.93e+003 hr

    Click to predict properties on the Chemicalize site


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