ChemSpider 2D Image | 1-(4-nitrobenzoyl)piperidine | C12H14N2O3

1-(4-nitrobenzoyl)piperidine

  • Molecular FormulaC12H14N2O3
  • Average mass234.251 Da
  • Monoisotopic mass234.100449 Da
  • ChemSpider ID196005

More details:

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

(4-Nitrophenyl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(4-Nitrophenyl)(1-piperidinyl)methanone [ACD/IUPAC Name]
(4-Nitrophényl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(4-nitrophenyl)(piperidin-1-yl)methanone
1-(4-nitrobenzoyl)piperidine
1-(p-Nitrobenzoyl)piperidine
20857-92-5 [RN]
Methanone, (4-nitrophenyl)-1-piperidinyl- [ACD/Index Name]
MFCD00444400 [MDL number]
Piperidine, 1- (4-nitrobenzoyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0067632 [DBID]
NSC14878 [DBID]
ZINC00053931 [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: 419.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.3±3.0 kJ/mol
    Flash Point: 207.5±24.0 °C
    Index of Refraction: 1.589
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.20
    ACD/KOC (pH 5.5): 255.54
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.20
    ACD/KOC (pH 7.4): 255.54
    Polar Surface Area: 66 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 186.4±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-006  (Modified Grain method)
    Subcooled liquid VP: 3.34E-005 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):  276.5
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  330.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.776E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -8.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5411
   Biowin2 (Non-Linear Model)     :   0.4663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0858
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9276
 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):  0.00445 Pa (3.34E-005 mm Hg)
  Log Koa (Koawin est  ): 10.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000674 
       Octanol/air (Koa) model:  0.0112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0238 
       Mackay model           :  0.0511 
       Octanol/air (Koa) model:  0.474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8148 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  782.8
      Log Koc:  2.894 

 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 = 0.768 (BCF = 5.867)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.065E+007  hours   (8.603E+005 days)
    Half-Life from Model Lake : 2.252E+008  hours   (9.385E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.000442        8.91         1000       
   Water     24.7            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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