ChemSpider 2D Image | {4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}(2-fluorophenyl)methanone | C24H23FN4O3

{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}(2-fluorophenyl)methanone

  • Molecular FormulaC24H23FN4O3
  • Average mass434.463 Da
  • Monoisotopic mass434.175415 Da
  • ChemSpider ID2163413

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

{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}(2-fluorophenyl)methanone [ACD/IUPAC Name]
{4-[3-(Benzylamino)-4-nitrophényl]-1-pipérazinyl}(2-fluorophényl)méthanone [French] [ACD/IUPAC Name]
{4-[3-(Benzylamino)-4-nitrophenyl]-1-piperazinyl}(2-fluorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, (2-fluorophenyl)[4-[4-nitro-3-[(phenylmethyl)amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
[4-(3-Benzylamino-4-nitro-phenyl)-piperazin-1-yl]-(2-fluoro-phenyl)-methanone
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
{4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl}(2-fluorophenyl)methanone
2-fluorophenyl 4-{4-nitro-3-[benzylamino]phenyl}piperazinyl ketone
347354-68-1 [RN]
N-benzyl-5-[4-(2-fluorobenzoyl)-1-piperazinyl]-2-nitroaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2390/0101174 [DBID]
BIM-0002143.P001 [DBID]
CBMicro_002063 [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: 668.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 358.0±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 120.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1014.22
    ACD/KOC (pH 5.5): 4936.10
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1014.27
    ACD/KOC (pH 7.4): 4936.32
    Polar Surface Area: 81 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 326.0±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-012  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  0.613
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071296 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -14.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6751
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2406  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7447
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7129
 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):  4.17E-008 Pa (3.13E-010 mm Hg)
  Log Koa (Koawin est  ): 18.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.9 
       Octanol/air (Koa) model:  1.58E+006 
   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 = 254.4746 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.451E+005
      Log Koc:  5.648 

 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 = 2.441 (BCF = 276)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.665E+013  hours   (1.11E+012 days)
    Half-Life from Model Lake : 2.907E+014  hours   (1.211E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       3.63e-007       1.01         1000       
   Water     3.97            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.1             3.89e+004    0          
     Persistence Time: 8.18e+003 hr

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