ChemSpider 2D Image | 5,5-Dimethyl-2-[({[1-(phenylacetyl)-4-piperidinyl]methyl}amino)methylene]-1,3-cyclohexanedione | C23H30N2O3

5,5-Dimethyl-2-[({[1-(phenylacetyl)-4-piperidinyl]methyl}amino)methylene]-1,3-cyclohexanedione

  • Molecular FormulaC23H30N2O3
  • Average mass382.496 Da
  • Monoisotopic mass382.225647 Da
  • ChemSpider ID917704

More details:






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

1,3-Cyclohexanedione, 5,5-dimethyl-2-[[[[1-(2-phenylacetyl)-4-piperidinyl]methyl]amino]methylene]- [ACD/Index Name]
5,5-Diméthyl-2-[({[1-(2-phénylacétyl)-4-pipéridinyl]méthyl}amino)méthylène]-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5,5-Dimethyl-2-[({[1-(phenylacetyl)-4-piperidinyl]methyl}amino)methylen]-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5,5-Dimethyl-2-[({[1-(phenylacetyl)-4-piperidinyl]methyl}amino)methylene]-1,3-cyclohexanedione [ACD/IUPAC Name]
5,5-Dimethyl-2-[({[1-(phenylacetyl)piperidin-4-yl]methyl}amino)methylene]cyclohexane-1,3-dione
5,5-dimethyl-2-[({[1-(2-phenylacetyl)(4-piperidyl)]methyl}amino)methylene]cyclohexane-1,3-dione
5,5-dimethyl-2-[({[1-(phenylacetyl)piperidin-4-yl]methyl}amino)methylidene]cyclohexane-1,3-dione
5,5-dimethyl-2-[[[1-(2-phenylacetyl)-4-piperidyl]methylamino]methylene]cyclohexane-1,3-quinone

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

BAS 04913936 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 579.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.5±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.83
ACD/KOC (pH 5.5): 904.76
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.97
ACD/KOC (pH 7.4): 906.07
Polar Surface Area: 66 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 329.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-011  (Modified Grain method)
    Subcooled liquid VP: 4.38E-009 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):  42.15
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.56 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 :   4.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.534E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -16.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9419
   Biowin2 (Non-Linear Model)     :   0.7550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0142  (months      )
   Biowin4 (Primary Survey Model) :   3.2831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2098
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9406
 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):  5.84E-007 Pa (4.38E-009 mm Hg)
  Log Koa (Koawin est  ): 19.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14 
       Octanol/air (Koa) model:  2.81E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.3773 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8167
      Log Koc:  3.912 

 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 = 1.075 (BCF = 11.9)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.626E+015  hours   (1.094E+014 days)
    Half-Life from Model Lake : 2.865E+016  hours   (1.194E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       8.26e-010       1.65         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.2e+003 hr




                    

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