ChemSpider 2D Image | 3-(Dimethylamino)-1-(2-phenylethyl)-2,6-piperidinedione | C15H20N2O2

3-(Dimethylamino)-1-(2-phenylethyl)-2,6-piperidinedione

  • Molecular FormulaC15H20N2O2
  • Average mass260.332 Da
  • Monoisotopic mass260.152466 Da
  • ChemSpider ID170407

More details:






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

2,6-Piperidinedione, 3-(dimethylamino)-1-(2-phenylethyl)- [ACD/Index Name]
2,6-Piperidinedione, 3-(dimethylamino)-1-(2-phenylethyl)-, (±)-
3-(Dimethylamino)-1-(2-phenylethyl)-2,6-piperidindion [German] [ACD/IUPAC Name]
3-(Dimethylamino)-1-(2-phenylethyl)-2,6-piperidinedione [ACD/IUPAC Name]
3-(Diméthylamino)-1-(2-phényléthyl)-2,6-pipéridinedione [French] [ACD/IUPAC Name]
116174-65-3 [RN]
Phyllanthimide
PHYLLANTHIMIDE; 3-(DIMETHYLAMINO)-1-(2-PHENYLETHYL)-2,6-PIPERIDINEDIONE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 433.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 193.5±21.1 °C
Index of Refraction: 1.570
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 2.43
ACD/KOC (pH 5.5): 31.16
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 28.70
ACD/KOC (pH 7.4): 368.64
Polar Surface Area: 41 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 226.7±5.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-009  (Modified Grain method)
    Subcooled liquid VP: 4.24E-007 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):  2374
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9596.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -8.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6011
   Biowin2 (Non-Linear Model)     :   0.3694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0597
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9533
 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):  5.65E-005 Pa (4.24E-007 mm Hg)
  Log Koa (Koawin est  ): 9.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0531 
       Octanol/air (Koa) model:  0.000966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.657 
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  0.0717 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.9452 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.733 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2181
      Log Koc:  3.339 

 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 = 0.148 (BCF = 1.407)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.206E+007  hours   (5.027E+005 days)
    Half-Life from Model Lake : 1.316E+008  hours   (5.484E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00354         2.04         1000       
   Water     39.6            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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