ChemSpider 2D Image | 4-Biphenylyl{4-[4-nitro-3-(1-piperidinyl)phenyl]-1-piperazinyl}methanone | C28H30N4O3

4-Biphenylyl{4-[4-nitro-3-(1-piperidinyl)phenyl]-1-piperazinyl}methanone

  • Molecular FormulaC28H30N4O3
  • Average mass470.563 Da
  • Monoisotopic mass470.231781 Da
  • ChemSpider ID2241930

More details:

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

4-Biphenylyl{4-[4-nitro-3-(1-piperidinyl)phenyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
4-Biphenylyl{4-[4-nitro-3-(1-piperidinyl)phenyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
4-Biphénylyl{4-[4-nitro-3-(1-pipéridinyl)phényl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, [1,1'-biphenyl]-4-yl[4-[4-nitro-3-(1-piperidinyl)phenyl]-1-piperazinyl]- [ACD/Index Name]
1-(4-biphenylylcarbonyl)-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine
1-(biphenyl-4-ylcarbonyl)-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
Biphenyl-4-yl-[4-(4-nitro-3-piperidin-1-yl-phenyl)-piperazin-1-yl]-methanone
biphenyl-4-yl{4-[4-nitro-3-(piperidin-1-yl)phenyl]piperazin-1-yl}methanone
piperazine, 1-([1,1'-biphenyl]-4-ylcarbonyl)-4-[4-nitro-3-(1-piperidinyl)phenyl]-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 713.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 385.4±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 135.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4863.88
ACD/KOC (pH 5.5): 15146.68
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4880.14
ACD/KOC (pH 7.4): 15197.34
Polar Surface Area: 73 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 379.2±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.8E-012 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):  0.007943
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042434 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.575E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -13.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1462
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4479  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6948  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6423
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1027
 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):  9.07E-010 Pa (6.8E-012 mm Hg)
  Log Koa (Koawin est  ): 19.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E+003 
       Octanol/air (Koa) model:  2.82E+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 = 271.3956 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.376 Min
   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    :  2.293E+006
      Log Koc:  6.360 

 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 = 3.585 (BCF = 3849)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.608E+012  hours   (6.699E+010 days)
    Half-Life from Model Lake : 1.754E+013  hours   (7.308E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.000235        0.946        1000       
   Water     1.87            4.32e+003    1000       
   Soil      68.7            8.64e+003    1000       
   Sediment  29.4            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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