ChemSpider 2D Image | 4-{[Adamantan-1-yl(phenyl)methyl]amino}-1-oxaspiro[4.5]dec-3-en-2-one | C26H33NO2

4-{[Adamantan-1-yl(phenyl)methyl]amino}-1-oxaspiro[4.5]dec-3-en-2-one

  • Molecular FormulaC26H33NO2
  • Average mass391.546 Da
  • Monoisotopic mass391.251129 Da
  • ChemSpider ID4464857

More details:

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

1-Oxaspiro[4.5]dec-3-en-2-one, 4-[(phenyltricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]- [ACD/Index Name]
4-{[Adamantan-1-yl(phenyl)methyl]amino}-1-oxaspiro[4.5]dec-3-en-2-on [German] [ACD/IUPAC Name]
4-{[Adamantan-1-yl(phenyl)methyl]amino}-1-oxaspiro[4.5]dec-3-en-2-one [ACD/IUPAC Name]
4-{[Adamantan-1-yl(phényl)méthyl]amino}-1-oxaspiro[4.5]déc-3-én-2-one [French] [ACD/IUPAC Name]
4-[(Adamantan-1-yl-phenyl-methyl)-amino]-1-oxa-spiro[4.5]dec-3-en-2-one
4-[(adamantanylphenylmethyl)amino]-1-oxaspiro[4.5]dec-3-en-2-one
4-{[phenyl(tricyclo[3.3.1.13,7]dec-1-yl)methyl]amino}-1-oxaspiro[4.5]dec-3-en-2-one

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

A4046/0172570 [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: 575.3±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.8±29.8 °C
Index of Refraction: 1.610
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 11001.96
ACD/KOC (pH 5.5): 27188.09
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 11010.29
ACD/KOC (pH 7.4): 27208.66
Polar Surface Area: 38 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 329.5±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-010  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.0753
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -6.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6494
   Biowin2 (Non-Linear Model)     :   0.7292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0963  (months      )
   Biowin4 (Primary Survey Model) :   3.2531  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3514
   Biowin6 (MITI Non-Linear Model):   0.0622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9844
 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):  2.64E-006 Pa (1.98E-008 mm Hg)
  Log Koa (Koawin est  ): 13.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  5.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.4404 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.848E+006
      Log Koc:  6.585 

 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 = 4.412 (BCF = 2.581e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.384E+005  hours   (9933 days)
    Half-Life from Model Lake : 2.601E+006  hours   (1.084E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.0177          1.89         1000       
   Water     1.77            1.44e+003    1000       
   Soil      33              2.88e+003    1000       
   Sediment  65.2            1.3e+004     0          
     Persistence Time: 4.54e+003 hr

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