ChemSpider 2D Image | 4-benzyl-1-{3-nitro-2-methylbenzoyl}piperidine | C20H22N2O3

4-benzyl-1-{3-nitro-2-methylbenzoyl}piperidine

  • Molecular FormulaC20H22N2O3
  • Average mass338.400 Da
  • Monoisotopic mass338.163055 Da
  • ChemSpider ID584341

More details:

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

(4-Benzyl-1-piperidinyl)(2-methyl-3-nitrophenyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl)(2-methyl-3-nitrophenyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl)(2-méthyl-3-nitrophényl)méthanone [French] [ACD/IUPAC Name]
(4-Benzyl-piperidin-1-yl)-(2-methyl-3-nitro-phenyl)-methanone
4-benzyl-1-{3-nitro-2-methylbenzoyl}piperidine
Methanone, (2-methyl-3-nitrophenyl)[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
(4-benzylpiperidin-1-yl)(2-methyl-3-nitrophenyl)methanone
(4-benzylpiperidin-1-yl)-(2-methyl-3-nitrophenyl)methanone
2-methyl-3-nitrophenyl 4-benzylpiperidyl ketone
312519-08-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1978/0083231 [DBID]
BAS 00501619 [DBID]
BIM-0018874.P001 [DBID]
CBMicro_018680 [DBID]
ZINC00032376 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 515.8±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.8±3.0 kJ/mol
    Flash Point: 265.8±28.2 °C
    Index of Refraction: 1.605
    Molar Refractivity: 96.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 655.08
    ACD/KOC (pH 5.5): 3609.98
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 655.08
    ACD/KOC (pH 7.4): 3609.98
    Polar Surface Area: 66 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 280.9±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-009  (Modified Grain method)
    Subcooled liquid VP: 9.29E-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):  0.3637
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.506E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -9.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7290
   Biowin2 (Non-Linear Model)     :   0.7924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0998  (months      )
   Biowin4 (Primary Survey Model) :   3.3244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2127
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4253
 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):  1.24E-005 Pa (9.29E-008 mm Hg)
  Log Koa (Koawin est  ): 14.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  44.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5663 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.016E+004
      Log Koc:  4.955 

 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 = 2.826 (BCF = 670.5)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.095E+008  hours   (8.731E+006 days)
    Half-Life from Model Lake : 2.286E+009  hours   (9.525E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.000307        6.83         1000       
   Water     7.5             1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.91            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


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