ChemSpider 2D Image | 1-[4-(4-Nitrophenyl)-1-piperazinyl]-4-phenoxy-1-butanone | C20H23N3O4

1-[4-(4-Nitrophenyl)-1-piperazinyl]-4-phenoxy-1-butanone

  • Molecular FormulaC20H23N3O4
  • Average mass369.414 Da
  • Monoisotopic mass369.168854 Da
  • ChemSpider ID2189484

More details:

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

1-[4-(4-Nitrophenyl)-1-piperazinyl]-4-phenoxy-1-butanon [German] [ACD/IUPAC Name]
1-[4-(4-Nitrophenyl)-1-piperazinyl]-4-phenoxy-1-butanone [ACD/IUPAC Name]
1-[4-(4-Nitrophényl)-1-pipérazinyl]-4-phénoxy-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[4-(4-nitrophenyl)-1-piperazinyl]-4-phenoxy- [ACD/Index Name]
1-(4-nitrophenyl)-4-(4-phenoxybutanoyl)piperazine
1-[4-(4-nitrophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
1-[4-(4-Nitro-phenyl)-piperazin-1-yl]-4-phenoxy-butan-1-one
1-[4-(4-nitrophenyl)piperazino]-4-phenoxy-1-butanone
1-[4-(4-nitrophenyl)piperazinyl]-4-phenoxybutan-1-one
432535-90-5 [RN]
More...

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

ZINC04819057 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 598.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.7±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 195.17
    ACD/KOC (pH 5.5): 1517.35
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 195.18
    ACD/KOC (pH 7.4): 1517.42
    Polar Surface Area: 79 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 53.5±3.0 dyne/cm
    Molar Volume: 297.3±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-010  (Modified Grain method)
    Subcooled liquid VP: 1.73E-008 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):  3.082
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9117 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -13.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5315
   Biowin2 (Non-Linear Model)     :   0.4428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8681  (months      )
   Biowin4 (Primary Survey Model) :   3.2058  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0363
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8855
 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):  2.31E-006 Pa (1.73E-008 mm Hg)
  Log Koa (Koawin est  ): 16.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3 
       Octanol/air (Koa) model:  1.02E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.2273 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.76E+004
      Log Koc:  4.246 

 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 = 1.820 (BCF = 66.11)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+012  hours   (4.263E+010 days)
    Half-Life from Model Lake : 1.116E+013  hours   (4.65E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       4e-007          2.42         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement