ChemSpider 2D Image | 3,3-PENTAMETHYLENEGLUTARIMIDE | C10H15NO2

3,3-PENTAMETHYLENEGLUTARIMIDE

  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID13686

More details:

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

1130-32-1 [RN]
214-459-1 [EINECS]
3,3-Pentamethylene glutarimide
3,3-PENTAMETHYLENEGLUTARIMIDE
3-Azaspiro[5.5]undecan-2,4-dion [German] [ACD/IUPAC Name]
3-Azaspiro[5.5]undecane-2,4-dione [ACD/Index Name] [ACD/IUPAC Name]
3-Azaspiro[5.5]undécane-2,4-dione [French] [ACD/IUPAC Name]
MFCD00023872 [MDL number]
[1130-32-1] [RN]
1,1-Cyclohexane diacetimide
More...

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

BRN 0383782 [DBID]
CCRIS 4693 [DBID]
NSC 400093 [DBID]
NSC400093 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 362.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 161.2±19.4 °C
Index of Refraction: 1.518
Molar Refractivity: 48.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.27
ACD/KOC (pH 5.5): 418.40
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.27
ACD/KOC (pH 7.4): 418.38
Polar Surface Area: 46 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 158.9±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-006 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):  3524
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.881E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -5.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4773
   Biowin2 (Non-Linear Model)     :   0.2162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3787
   Biowin6 (MITI Non-Linear Model):   0.3426
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3382
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 6.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  2.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.000193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2885 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199
      Log Koc:  2.299 

 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 = 0.371 (BCF = 2.35)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+004  hours   (537.6 days)
    Half-Life from Model Lake : 1.409E+005  hours   (5869 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.49            18           1000       
   Water     38.6            900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  0.0924          8.1e+003     0          
     Persistence Time: 865 hr

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