ChemSpider 2D Image | 2-(1-adamantyl)-1,3-dipiperidinopropane-1,3-dione | C23H36N2O2

2-(1-adamantyl)-1,3-dipiperidinopropane-1,3-dione

  • Molecular FormulaC23H36N2O2
  • Average mass372.544 Da
  • Monoisotopic mass372.277679 Da
  • ChemSpider ID2096745

More details:

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

1,3-Propanedione, 1,3-di-1-piperidinyl-2-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
2-(1-adamantyl)-1,3-dipiperidinopropane-1,3-dione
2-(Adamantan-1-yl)-1,3-di(1-piperidinyl)-1,3-propandion [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-1,3-di(1-piperidinyl)-1,3-propanedione [ACD/IUPAC Name]
2-(Adamantan-1-yl)-1,3-di(1-pipéridinyl)-1,3-propanedione [French] [ACD/IUPAC Name]
1,1'-[2-(1-adamantyl)-1,3-dioxo-1,3-propanediyl]dipiperidine
1-[2-(1-adamantyl)-3-oxo-3-(1-piperidinyl)propanoyl]piperidine
2-(1-adamantyl)-1,3-di(piperidin-1-yl)propane-1,3-dione
201349-79-3 [RN]
YTMZGHFFVYBVER-UHFFFAOYSA-N

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

AE-848/32608034 [DBID]
Maybridge4_002115 [DBID]
ZINC04012665 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 558.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 240.5±17.7 °C
    Index of Refraction: 1.569
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 624.28
    ACD/KOC (pH 5.5): 3487.64
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 624.17
    ACD/KOC (pH 7.4): 3487.04
    Polar Surface Area: 41 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 320.8±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-010  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  0.1151
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.164E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -8.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8066
   Biowin2 (Non-Linear Model)     :   0.7986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0553  (months      )
   Biowin4 (Primary Survey Model) :   3.5677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2270
   Biowin6 (MITI Non-Linear Model):   0.0594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6016
 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):  8.2E-006 Pa (6.15E-008 mm Hg)
  Log Koa (Koawin est  ): 13.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  14.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9697 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.114E+005
      Log Koc:  5.493 

 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 = 3.442 (BCF = 2767)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+007  hours   (4.854E+005 days)
    Half-Life from Model Lake : 1.271E+008  hours   (5.296E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       0.00586         3.29         1000       
   Water     4.73            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.1            1.3e+004     0          
     Persistence Time: 3.87e+003 hr

    Click to predict properties on the Chemicalize site


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