ChemSpider 2D Image | N-{4-[4-(2-Fluorobenzyl)-1-piperazinyl]phenyl}-3-nitrobenzamide | C24H23FN4O3

N-{4-[4-(2-Fluorobenzyl)-1-piperazinyl]phenyl}-3-nitrobenzamide

  • Molecular FormulaC24H23FN4O3
  • Average mass434.463 Da
  • Monoisotopic mass434.175415 Da
  • ChemSpider ID2231857

More details:

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

Benzamide, N-[4-[4-[(2-fluorophenyl)methyl]-1-piperazinyl]phenyl]-3-nitro- [ACD/Index Name]
N-{4-[4-(2-Fluorbenzyl)-1-piperazinyl]phenyl}-3-nitrobenzamid [German] [ACD/IUPAC Name]
N-{4-[4-(2-Fluorobenzyl)-1-piperazinyl]phenyl}-3-nitrobenzamide [ACD/IUPAC Name]
N-{4-[4-(2-Fluorobenzyl)-1-pipérazinyl]phényl}-3-nitrobenzamide [French] [ACD/IUPAC Name]
N-(4-{4-[(2-FLUOROPHENYL)METHYL]PIPERAZIN-1-YL}PHENYL)-3-NITROBENZAMIDE
N-{4-[4-(2-fluorobenzyl)piperazin-1-yl]phenyl}-3-nitrobenzamide
N-{4-[4-(2-Fluoro-benzyl)-piperazin-1-yl]-phenyl}-3-nitro-benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.6±30.1 °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: 3.66
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 30.40
ACD/KOC (pH 5.5): 188.18
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 370.54
ACD/KOC (pH 7.4): 2293.88
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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-013  (Modified Grain method)
    Subcooled liquid VP: 4.21E-011 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):  0.2015
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.894E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -16.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7747
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0987  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7554  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6718
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7281
 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):  5.61E-009 Pa (4.21E-011 mm Hg)
  Log Koa (Koawin est  ): 20.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  534 
       Octanol/air (Koa) model:  4.43E+007 
   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 = 197.2856 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 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    :  4.271E+005
      Log Koc:  5.631 

 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 = 2.525 (BCF = 334.9)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.811E+014  hours   (2.421E+013 days)
    Half-Life from Model Lake :  6.34E+015  hours   (2.642E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       1.33e-007       1.3          1000       
   Water     3.87            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.72            3.89e+004    0          
     Persistence Time: 8.27e+003 hr

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