ChemSpider 2D Image | 4,7,7-Trimethyl-2,3-dioxo-N-(2,2,6,6-tetramethyl-4-piperidinyl)bicyclo[2.2.1]heptane-1-carboxamide | C20H32N2O3

4,7,7-Trimethyl-2,3-dioxo-N-(2,2,6,6-tetramethyl-4-piperidinyl)bicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC20H32N2O3
  • Average mass348.480 Da
  • Monoisotopic mass348.241302 Da
  • ChemSpider ID2194215

More details:

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

4,7,7-Trimethyl-2,3-dioxo-N-(2,2,6,6-tetramethyl-4-piperidinyl)bicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
4,7,7-Trimethyl-2,3-dioxo-N-(2,2,6,6-tetramethyl-4-piperidinyl)bicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
4,7,7-Triméthyl-2,3-dioxo-N-(2,2,6,6-tétraméthyl-4-pipéridinyl)bicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
4,7,7-trimethyl-2,3-dioxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)bicyclo[2.2.1]heptane-1-carboxamide
Bicyclo[2.2.1]heptane-1-carboxamide, 4,7,7-trimethyl-2,3-dioxo-N-(2,2,6,6-tetramethyl-4-piperidinyl)- [ACD/Index Name]
1,7,7-trimethyl-2,3-dioxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)bicyclo[2.2.1]heptane-4-carboxamide
1214629-76-1 [RN]
385786-92-5 [RN]
AC1MFKFK
AGN-PC-08W30M
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05229217 [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: 486.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 148.3±28.9 °C
Index of Refraction: 1.533
Molar Refractivity: 96.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 309.7±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-010  (Modified Grain method)
    Subcooled liquid VP: 3.48E-008 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):  210.2
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1869.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.093E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -14.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0260
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3387  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8265  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2676
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2233
 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):  4.64E-006 Pa (3.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  6.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.6287 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  971.1
      Log Koc:  2.987 

 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 = 0.633 (BCF = 4.296)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.156E+013  hours   (8.982E+011 days)
    Half-Life from Model Lake : 2.352E+014  hours   (9.799E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.04e-008       2.83         1000       
   Water     31              4.32e+003    1000       
   Soil      68.9            8.64e+003    1000       
   Sediment  0.0954          3.89e+004    0          
     Persistence Time: 2.41e+003 hr

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