ChemSpider 2D Image | Glutarimide | C5H7NO2

Glutarimide

  • Molecular FormulaC5H7NO2
  • Average mass113.115 Da
  • Monoisotopic mass113.047676 Da
  • ChemSpider ID63891

More details:






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

2,6-Piperidindion [German] [ACD/IUPAC Name]
2,6-Piperidinedione [ACD/Index Name] [ACD/IUPAC Name]
2,6-Pipéridinedione [French] [ACD/IUPAC Name]
2,6-Piperidinedione (9CI)
5-21-09-00557 [Beilstein]
Glutarimide
Piperidine-2,6-dione
1121-89-7 [RN]
2,6-Diketopiperidine
More...

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

178098_ALDRICH [DBID]
AIDS081864 [DBID]
AIDS-081864 [DBID]
BRN 0110052 [DBID]
C07275 [DBID]
CHEBI:5435 [DBID]
NSC 58190 [DBID]
NSC168666 [DBID]
NSC58190 [DBID]
ZINC01530742 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 288.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 152.3±18.9 °C
Index of Refraction: 1.471
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.91
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.91
Polar Surface Area: 46 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 95.5±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) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    MP  (exp database):  156 deg C
    Subcooled liquid VP: 2.78E-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):  5.551e+005
       log Kow used: -0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1349e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.405E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -5.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6937
   Biowin2 (Non-Linear Model)     :   0.8026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9492  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4348
   Biowin6 (MITI Non-Linear Model):   0.4924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  0.00371 Pa (2.78E-005 mm Hg)
  Log Koa (Koawin est  ): 5.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000809 
       Octanol/air (Koa) model:  2.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0284 
       Mackay model           :  0.0608 
       Octanol/air (Koa) model:  2.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8658 E-12 cm3/molecule-sec
      Half-Life =     0.984 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0446 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.35
      Log Koc:  1.015 

 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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.853E+004  hours   (772.3 days)
    Half-Life from Model Lake : 2.023E+005  hours   (8428 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.623           23.6         1000       
   Water     41              360          1000       
   Soil      58.3            720          1000       
   Sediment  0.0751          3.24e+003    0          
     Persistence Time: 499 hr




                    

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