ChemSpider 2D Image | 6-(4-Chlorophenyl)-1-(2-methyl-2-propanyl)-2,4-piperidinedione | C15H18ClNO2

6-(4-Chlorophenyl)-1-(2-methyl-2-propanyl)-2,4-piperidinedione

  • Molecular FormulaC15H18ClNO2
  • Average mass279.762 Da
  • Monoisotopic mass279.102600 Da
  • ChemSpider ID2765771

More details:

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

2,4-Piperidinedione, 6-(4-chlorophenyl)-1-(1,1-dimethylethyl)- [ACD/Index Name]
6-(4-Chlorophenyl)-1-(2-methyl-2-propanyl)-2,4-piperidinedione [ACD/IUPAC Name]
6-(4-Chlorophényl)-1-(2-méthyl-2-propanyl)-2,4-pipéridinedione [French] [ACD/IUPAC Name]
6-(4-Chlorphenyl)-1-(2-methyl-2-propanyl)-2,4-piperidindion [German] [ACD/IUPAC Name]
1-(tert-butyl)-6-(4-chlorophenyl)dihydro-2,4(1H,3H)-pyridinedione
1-(tert-butyl)-6-(4-chlorophenyl)piperidine-2,4-dione
1-tert-butyl-6-(4-chlorophenyl)piperidine-2,4-dione
400079-95-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4531475/
MFCD01936197 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 409.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 201.6±28.7 °C
    Index of Refraction: 1.552
    Molar Refractivity: 74.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 52.08
    ACD/KOC (pH 5.5): 589.38
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.07
    ACD/KOC (pH 7.4): 589.33
    Polar Surface Area: 37 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 232.9±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-007  (Modified Grain method)
    Subcooled liquid VP: 5.47E-006 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):  48.46
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  678.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.816E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -10.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4650
   Biowin2 (Non-Linear Model)     :   0.0784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0855  (months      )
   Biowin4 (Primary Survey Model) :   3.3085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2618
   Biowin6 (MITI Non-Linear Model):   0.0849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6876
 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):  0.000729 Pa (5.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00411 
       Octanol/air (Koa) model:  2.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5600 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  973.2
      Log Koc:  2.988 

 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 = 1.573 (BCF = 37.39)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.372E+008  hours   (1.822E+007 days)
    Half-Life from Model Lake : 4.769E+009  hours   (1.987E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.36e-005       5.18         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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