ChemSpider 2D Image | [4-(3-Fluorobenzoyl)-1-piperazinyl](4-nitrophenyl)methanone | C18H16FN3O4

[4-(3-Fluorobenzoyl)-1-piperazinyl](4-nitrophenyl)methanone

  • Molecular FormulaC18H16FN3O4
  • Average mass357.336 Da
  • Monoisotopic mass357.112488 Da
  • ChemSpider ID974389

More details:

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

(3-Fluoro-phenyl)-[4-(4-nitro-benzoyl)-piperazin-1-yl]-methanone
[4-(3-Fluorbenzoyl)-1-piperazinyl](4-nitrophenyl)methanon [German] [ACD/IUPAC Name]
[4-(3-Fluorobenzoyl)-1-piperazinyl](4-nitrophenyl)methanone [ACD/IUPAC Name]
[4-(3-Fluorobenzoyl)-1-pipérazinyl](4-nitrophényl)méthanone [French] [ACD/IUPAC Name]
[4-(3-Fluorobenzoyl)piperazin-1-yl](4-nitrophenyl)methanone
Methanone, [4-(3-fluorobenzoyl)-1-piperazinyl](4-nitrophenyl)- [ACD/Index Name]
(3-fluorophenyl){4-[(4-nitrophenyl)carbonyl]piperazin-1-yl}methanone
[4-(3-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
1-(3-fluorobenzoyl)-4-(4-nitrobenzoyl)piperazine
333756-22-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03049944 [DBID]
ZINC00893010 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 588.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.5±30.1 °C
    Index of Refraction: 1.625
    Molar Refractivity: 91.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.78
    ACD/KOC (pH 5.5): 151.08
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.78
    ACD/KOC (pH 7.4): 151.08
    Polar Surface Area: 86 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 258.7±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-010  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  305.9
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.937E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -12.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1173
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7245  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1233
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7572
 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):  1.91E-006 Pa (1.43E-008 mm Hg)
  Log Koa (Koawin est  ): 13.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57 
       Octanol/air (Koa) model:  9.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0254 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5200
      Log Koc:  3.716 

 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 = 0.086 (BCF = 1.22)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+011  hours   (6.977E+009 days)
    Half-Life from Model Lake : 1.827E+012  hours   (7.611E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.74e-006       5.13         1000       
   Water     46.9            4.32e+003    1000       
   Soil      53              8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.71e+003 hr

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