ChemSpider 2D Image | 1-[4-(4-Nitrophenyl)-1-piperazinyl]-2-(1-pyrrolidinyl)ethanone | C16H22N4O3

1-[4-(4-Nitrophenyl)-1-piperazinyl]-2-(1-pyrrolidinyl)ethanone

  • Molecular FormulaC16H22N4O3
  • Average mass318.371 Da
  • Monoisotopic mass318.169189 Da
  • ChemSpider ID2193395

More details:

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

1-[4-(4-Nitrophenyl)-1-piperazinyl]-2-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
1-[4-(4-Nitrophenyl)-1-piperazinyl]-2-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
1-[4-(4-Nitrophényl)-1-pipérazinyl]-2-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
1-[4-(4-Nitro-phenyl)-piperazin-1-yl]-2-pyrrolidin-1-yl-ethanone
Ethanone, 1-[4-(4-nitrophenyl)-1-piperazinyl]-2-(1-pyrrolidinyl)- [ACD/Index Name]
1-(4-nitrophenyl)-4-(1-pyrrolidinylacetyl)piperazine
1-[4-(4-NITROPHENYL)PIPERAZIN-1-YL]-2-(PYRROLIDIN-1-YL)ETHAN-1-ONE
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(pyrrolidin-1-yl)ethanone
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
433697-33-7 [RN]

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

BAS 04057847 [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: 533.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.6±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 85.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): -1.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.78
    Polar Surface Area: 73 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 251.7±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-009  (Modified Grain method)
    Subcooled liquid VP: 3.49E-007 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):  194.3
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13674 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.328E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0906
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7622  (months      )
   Biowin4 (Primary Survey Model) :   2.9094  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2256
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4114
 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):  4.65E-005 Pa (3.49E-007 mm Hg)
  Log Koa (Koawin est  ): 14.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0645 
       Octanol/air (Koa) model:  183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.7 
       Mackay model           :  0.838 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.1037 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2836
      Log Koc:  3.453 

 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 = 0.475 (BCF = 2.982)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.412E+011  hours   (3.922E+010 days)
    Half-Life from Model Lake : 1.027E+013  hours   (4.278E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       4.26e-008       1.69         1000       
   Water     34              1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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