ChemSpider 2D Image | (4-Butoxyphenyl){4-[4-nitro-3-(1-piperidinyl)phenyl]-1-piperazinyl}methanone | C26H34N4O4

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

  • Molecular FormulaC26H34N4O4
  • Average mass466.573 Da
  • Monoisotopic mass466.257996 Da
  • ChemSpider ID12803526

More details:

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

(4-Butoxyphenyl){4-[4-nitro-3-(1-piperidinyl)phenyl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
(4-Butoxyphenyl){4-[4-nitro-3-(1-piperidinyl)phenyl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(4-Butoxyphényl){4-[4-nitro-3-(1-pipéridinyl)phényl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4-butoxyphenyl)[4-[4-nitro-3-(1-piperidinyl)phenyl]-1-piperazinyl]- [ACD/Index Name]
(4-Butoxy-phenyl)-[4-(4-nitro-3-piperidin-1-yl-phenyl)-piperazin-1-yl]-methanone
(4-butoxyphenyl){4-[4-nitro-3-(piperidin-1-yl)phenyl]piperazin-1-yl}methanone
1-(4-butoxybenzoyl)-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
1-(4-BUTOXYBENZOYL)-4-[4-NITRO-3-(PIPERIDIN-1-YL)PHENYL]PIPERAZINE
piperazine, 1-(4-butoxybenzoyl)-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: 675.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.2±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3295.75
ACD/KOC (pH 5.5): 11464.29
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3306.29
ACD/KOC (pH 7.4): 11500.95
Polar Surface Area: 82 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 387.4±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-013  (Modified Grain method)
    Subcooled liquid VP: 7.52E-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):  0.01272
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -13.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2603
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6749  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3276
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9850
 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):  1E-008 Pa (7.52E-011 mm Hg)
  Log Koa (Koawin est  ): 18.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  299 
       Octanol/air (Koa) model:  9.68E+005 
   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 = 283.7404 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.141 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    :  2.711E+005
      Log Koc:  5.433 

 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 = 3.424 (BCF = 2653)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.906E+011  hours   (3.711E+010 days)
    Half-Life from Model Lake : 9.716E+012  hours   (4.048E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       3.8e-005        0.905        1000       
   Water     2.24            4.32e+003    1000       
   Soil      74.3            8.64e+003    1000       
   Sediment  23.4            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

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