ChemSpider 2D Image | (5-Bromo-3-pyridinyl)[4-(4-nitrophenyl)-1-piperazinyl]methanone | C16H15BrN4O3

(5-Bromo-3-pyridinyl)[4-(4-nitrophenyl)-1-piperazinyl]methanone

  • Molecular FormulaC16H15BrN4O3
  • Average mass391.219 Da
  • Monoisotopic mass390.032745 Da
  • ChemSpider ID2184532

More details:

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

(5-Brom-3-pyridinyl)[4-(4-nitrophenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(5-Bromo-3-pyridinyl)[4-(4-nitrophenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(5-Bromo-3-pyridinyl)[4-(4-nitrophényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(5-bromopyridin-3-yl)[4-(4-nitrophenyl)piperazin-1-yl]methanone
385378-06-3 [RN]
Methanone, (5-bromo-3-pyridinyl)[4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
(5-bromopyridin-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
1-(5-bromopyridine-3-carbonyl)-4-(4-nitrophenyl)piperazine
1-[(5-bromo-3-pyridinyl)carbonyl]-4-(4-nitrophenyl)piperazine
1-[(5-bromopyridin-3-yl)carbonyl]-4-(4-nitrophenyl)piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000662807 [DBID]
SMR000270253 [DBID]
ZINC04758600 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 592.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.8±30.1 °C
    Index of Refraction: 1.654
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.87
    ACD/KOC (pH 5.5): 512.73
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.88
    ACD/KOC (pH 7.4): 512.86
    Polar Surface Area: 82 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 251.0±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  29.7
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  693.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.858E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -15.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0038
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5058  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3278
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5277
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 17.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  3.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2029 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4517
      Log Koc:  3.655 

 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 = 0.813 (BCF = 6.495)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.772E+013  hours   (3.238E+012 days)
    Half-Life from Model Lake : 8.479E+014  hours   (3.533E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.75e-009       4            1000       
   Water     24.5            4.32e+003    1000       
   Soil      75.4            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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