ChemSpider 2D Image | 4-[4-(Dimethylamino)phenyl]-3,3-dimethyl-1-(4-methylphenyl)-5-(4-morpholinylcarbonyl)-2,6-piperidinedione | C27H33N3O4

4-[4-(Dimethylamino)phenyl]-3,3-dimethyl-1-(4-methylphenyl)-5-(4-morpholinylcarbonyl)-2,6-piperidinedione

  • Molecular FormulaC27H33N3O4
  • Average mass463.569 Da
  • Monoisotopic mass463.247101 Da
  • ChemSpider ID4351985

More details:

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

2,6-Piperidinedione, 4-[4-(dimethylamino)phenyl]-3,3-dimethyl-1-(4-methylphenyl)-5-(4-morpholinylcarbonyl)- [ACD/Index Name]
4-[4-(Dimethylamino)phenyl]-3,3-dimethyl-1-(4-methylphenyl)-5-(4-morpholinylcarbonyl)-2,6-piperidindion [German] [ACD/IUPAC Name]
4-[4-(Dimethylamino)phenyl]-3,3-dimethyl-1-(4-methylphenyl)-5-(4-morpholinylcarbonyl)-2,6-piperidinedione [ACD/IUPAC Name]
4-[4-(Diméthylamino)phényl]-3,3-diméthyl-1-(4-méthylphényl)-5-(4-morpholinylcarbonyl)-2,6-pipéridinedione [French] [ACD/IUPAC Name]
4-[4-(dimethylamino)phenyl]-3,3-dimethyl-1-(4-methylphenyl)-5-(morpholin-4-ylcarbonyl)azaperhydroine-2,6-dione
4-[4-(dimethylamino)phenyl]-3,3-dimethyl-1-(4-methylphenyl)-5-(morpholin-4-ylcarbonyl)piperidine-2,6-dione
4-[4-(dimethylamino)phenyl]-3,3-dimethyl-1-(4-methylphenyl)-5-(morpholine-4-carbonyl)piperidine-2,6-dione
696640-23-0 [RN]

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

A3439/0145999 [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: 713.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.3±3.0 kJ/mol
    Flash Point: 385.4±32.9 °C
    Index of Refraction: 1.588
    Molar Refractivity: 130.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 261.91
    ACD/KOC (pH 5.5): 1678.64
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 148.94
    ACD/KOC (pH 7.4): 954.62
    Polar Surface Area: 70 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 387.4±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-015  (Modified Grain method)
    Subcooled liquid VP: 9.67E-013 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):  7.413
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.393E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -16.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1098
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4952  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7961  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3657
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3736
 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):  1.29E-010 Pa (9.67E-013 mm Hg)
  Log Koa (Koawin est  ): 18.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+004 
       Octanol/air (Koa) model:  1.1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.3975 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.519 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.087E+005
      Log Koc:  5.036 

 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 = 1.299 (BCF = 19.91)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.809E+014  hours   (2.421E+013 days)
    Half-Life from Model Lake : 6.337E+015  hours   (2.641E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       1.15e-005       0.884        1000       
   Water     10.8            4.32e+003    1000       
   Soil      89.1            8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 5.09e+003 hr

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