ChemSpider 2D Image | 3-Phenyl-2,6-piperidinedione | C11H11NO2

3-Phenyl-2,6-piperidinedione

  • Molecular FormulaC11H11NO2
  • Average mass189.210 Da
  • Monoisotopic mass189.078979 Da
  • ChemSpider ID77279

More details:

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

14149-34-9 [RN]
2,6-Piperidinedione, 3-phenyl- [ACD/Index Name]
3-Phenyl-2,6-piperidindion [German] [ACD/IUPAC Name]
3-Phenyl-2,6-piperidinedione [ACD/IUPAC Name]
3-Phényl-2,6-pipéridinedione [French] [ACD/IUPAC Name]
118060-98-3 [RN]
14310-17-9 [RN]
2,6-PIPERIDINEDIONE,3-PHENYL-
2-Phenylglutarimide
3-phenyl-piperi-dine-2,6-dione
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1689 (estimated with error: 89) NIST Spectra mainlib_26107

    • Retention Index (Normal Alkane):

      1782 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 14149349; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.3±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 176.6±25.0 °C
Index of Refraction: 1.553
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.94
ACD/KOC (pH 5.5): 124.60
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.94
ACD/KOC (pH 7.4): 124.58
Polar Surface Area: 46 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 159.7±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-009  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  1.042e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5850.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -6.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8402
   Biowin2 (Non-Linear Model)     :   0.9369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2200
   Biowin6 (MITI Non-Linear Model):   0.1679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2557
 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):  3.89E-005 Pa (2.92E-007 mm Hg)
  Log Koa (Koawin est  ): 7.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0771 
       Octanol/air (Koa) model:  1.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.00109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9833 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  399.3
      Log Koc:  2.601 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.961E+005  hours   (1.234E+004 days)
    Half-Life from Model Lake :  3.23E+006  hours   (1.346E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.128           9.51         1000       
   Water     44              900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0897          8.1e+003     0          
     Persistence Time: 909 hr

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