ChemSpider 2D Image | {4-[5-(1-Azepanyl)-4-fluoro-2-nitrophenyl]-1-piperazinyl}(phenyl)methanone | C23H27FN4O3

{4-[5-(1-Azepanyl)-4-fluoro-2-nitrophenyl]-1-piperazinyl}(phenyl)methanone

  • Molecular FormulaC23H27FN4O3
  • Average mass426.484 Da
  • Monoisotopic mass426.206726 Da
  • ChemSpider ID2181624

More details:

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

{4-[5-(1-Azepanyl)-4-fluor-2-nitrophenyl]-1-piperazinyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{4-[5-(1-Azepanyl)-4-fluoro-2-nitrophenyl]-1-piperazinyl}(phenyl)methanone [ACD/IUPAC Name]
{4-[5-(1-Azépanyl)-4-fluoro-2-nitrophényl]-1-pipérazinyl}(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[4-fluoro-5-(hexahydro-1H-azepin-1-yl)-2-nitrophenyl]-1-piperazinyl]phenyl- [ACD/Index Name]
1-[5-(4-benzoyl-1-piperazinyl)-2-fluoro-4-nitrophenyl]azepane
1-[5-(4-BENZOYLPIPERAZIN-1-YL)-2-FLUORO-4-NITROPHENYL]AZEPANE

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

ZINC04755571 [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: 640.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 341.0±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1041.99
ACD/KOC (pH 5.5): 5031.94
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1042.43
ACD/KOC (pH 7.4): 5034.03
Polar Surface Area: 73 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 335.8±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-009 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):  0.1242
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.199E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -12.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6428
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1383  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5151
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7455
 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):  1.81E-007 Pa (1.36E-009 mm Hg)
  Log Koa (Koawin est  ): 16.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.5 
       Octanol/air (Koa) model:  1.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.8086 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.229 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.851E+005
      Log Koc:  5.267 

 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 = 2.760 (BCF = 574.8)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.605E+010  hours   (3.169E+009 days)
    Half-Life from Model Lake : 8.296E+011  hours   (3.457E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       2.6e-005        0.941        1000       
   Water     3.59            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  5.34            3.89e+004    0          
     Persistence Time: 8.55e+003 hr

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