ChemSpider 2D Image | Adamantan-1-yl(4-methyl-1-piperidinyl)methanone | C17H27NO

Adamantan-1-yl(4-methyl-1-piperidinyl)methanone

  • Molecular FormulaC17H27NO
  • Average mass261.402 Da
  • Monoisotopic mass261.209259 Da
  • ChemSpider ID2114273

More details:






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

Adamantan-1-yl(4-methyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
Adamantan-1-yl(4-methyl-1-piperidinyl)methanone [ACD/IUPAC Name]
Adamantan-1-yl(4-méthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Adamantan-1-yl(4-methylpiperidin-1-yl)methanone
Methanone, (4-methyl-1-piperidinyl)tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
(4-methylpiperidin-1-yl)(tricyclo[3.3.1.13,7]dec-1-yl)methanone
1-(1-adamantylcarbonyl)-4-methylpiperidine
1-adamantyl-(4-methylpiperidin-1-yl)methanone
313267-59-3 [RN]
AC1MDHNU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40108677 [DBID]
CBDivE_009188 [DBID]
EU-0068969 [DBID]
IFLab1_000900 [DBID]
ZINC04006956 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 396.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 162.0±9.9 °C
Index of Refraction: 1.549
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 439.17
ACD/KOC (pH 5.5): 2711.42
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 439.17
ACD/KOC (pH 7.4): 2711.42
Polar Surface Area: 20 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 239.0±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-006  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  3.859
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.771E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -5.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6493
   Biowin2 (Non-Linear Model)     :   0.5658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3761
   Biowin6 (MITI Non-Linear Model):   0.1336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1879
 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):  0.012 Pa (9.03E-005 mm Hg)
  Log Koa (Koawin est  ): 9.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000249 
       Octanol/air (Koa) model:  0.00169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00892 
       Mackay model           :  0.0195 
       Octanol/air (Koa) model:  0.119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.8593 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.668E+004
      Log Koc:  4.426 

 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 = 2.658 (BCF = 454.5)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+004  hours   (486.4 days)
    Half-Life from Model Lake : 1.275E+005  hours   (5312 days)

 Removal In Wastewater Treatment:
    Total removal:              48.52  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.13            4.36         1000       
   Water     14.6            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  7.94            8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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