ChemSpider 2D Image | (cis-endo)-N-(2,6-Dioxo-3-piperidyl)-2,3-norbornanedicarboximide | C14H16N2O4

(cis-endo)-N-(2,6-Dioxo-3-piperidyl)-2,3-norbornanedicarboximide

  • Molecular FormulaC14H16N2O4
  • Average mass276.288 Da
  • Monoisotopic mass276.110992 Da
  • ChemSpider ID24700

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

(cis-endo)-N-(2,6-Dioxo-3-piperidyl)-2,3-norbornanedicarboximide
14166-26-8 [RN]
3-(1,4-Endomethylenecyclohexane-2,3-endo-cis-dicarboximido)piperidine-2,6-dione
4-(2,6-Dioxo-3-piperidinyl)-4-azatricyclo[5.2.1.02,6]decan-3,5-dion [German] [ACD/IUPAC Name]
4-(2,6-Dioxo-3-piperidinyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione [ACD/IUPAC Name]
4-(2,6-Dioxo-3-pipéridinyl)-4-azatricyclo[5.2.1.02,6]décane-3,5-dione [French] [ACD/IUPAC Name]
4-(2,6-Dioxopiperidin-3-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)hexahydro- [ACD/Index Name]
rel-(3aR,4R,7S,7aS)-2-(2,6-Dioxo-3-piperidinyl)hexahydro-4,7-methano-1H-isoindole-1,3(2H)-dione
[14166-26-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K 2004 [DBID]
NSC407013 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 553.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.5±28.2 °C
Index of Refraction: 1.603
Molar Refractivity: 66.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 2.43
ACD/KOC (pH 5.5): 65.80
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.43
ACD/KOC (pH 7.4): 65.77
Polar Surface Area: 84 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 192.6±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) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-014  (Modified Grain method)
    Subcooled liquid VP: 1.34E-011 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):  7669
       log Kow used: -1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -13.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.2860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0510
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4333
 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):  1.79E-009 Pa (1.34E-011 mm Hg)
  Log Koa (Koawin est  ): 12.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+003 
       Octanol/air (Koa) model:  1.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3876 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.125 Hrs
   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    :  9295
      Log Koc:  3.968 

 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: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.802E+012  hours   (1.584E+011 days)
    Half-Life from Model Lake : 4.147E+013  hours   (1.728E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000454        4.25         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 972 hr




                    

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