ChemSpider 2D Image | 2,4,6-Tris(2-methyl-2-propanyl)-4-(1-piperidinyl)-2,5-cyclohexadien-1-one | C23H39NO

2,4,6-Tris(2-methyl-2-propanyl)-4-(1-piperidinyl)-2,5-cyclohexadien-1-one

  • Molecular FormulaC23H39NO
  • Average mass345.562 Da
  • Monoisotopic mass345.303162 Da
  • ChemSpider ID296818

More details:






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

2,4,6-Tris(2-methyl-2-propanyl)-4-(1-piperidinyl)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2,4,6-Tris(2-methyl-2-propanyl)-4-(1-piperidinyl)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
2,4,6-Tris(2-méthyl-2-propanyl)-4-(1-pipéridinyl)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,5-Cyclohexadien-1-one, 2,4,6-tris(1,1-dimethylethyl)-4-(1-piperidinyl)- [ACD/Index Name]
2,4,6-Tri-tert-butyl-4-(piperidin-1-yl)cyclohexa-2,5-dien-1-one
72483-56-8 [RN]

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

NSC342462 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 428.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 135.2±18.1 °C
Index of Refraction: 1.512
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 1544.73
ACD/KOC (pH 5.5): 3094.94
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 19569.20
ACD/KOC (pH 7.4): 39207.75
Polar Surface Area: 20 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 353.9±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-007  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.137
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35399 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -5.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3511
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3097  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4252  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1021
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4308
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9427 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.087E+004
      Log Koc:  4.958 

 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 = 4.430 (BCF = 2.693e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4537  hours   (189 days)
    Half-Life from Model Lake : 4.965E+004  hours   (2069 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.0073          1.63         1000       
   Water     0.955           4.32e+003    1000       
   Soil      41.6            8.64e+003    1000       
   Sediment  57.4            3.89e+004    0          
     Persistence Time: 1.02e+004 hr




                    

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