1-[2-(Adamantan-1-yl)ethyl]-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinone

Molecular FormulaC₂₄H₃₀N₂O
Average mass362.508 Da
Monoisotopic mass362.235809 Da
ChemSpider ID4455778

More details:

Names and Synonyms
Database ID(s)

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

1-[2-(Adamantan-1-yl)ethyl]-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]

1-[2-(Adamantan-1-yl)ethyl]-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinone [ACD/IUPAC Name]

1-[2-(Adamantan-1-yl)éthyl]-2,6-diméthyl-5-phényl-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]

1-[2-(Adamantan-1-yl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4(1H)-one

4(1H)-Pyrimidinone, 2,6-dimethyl-5-phenyl-1-(2-tricyclo[3.3.1.1^3,7]dec-1-ylethyl)- [ACD/Index Name]

1-(2-Adamantan-1-yl-ethyl)-2,6-dimethyl-5-phenyl-1H-pyrimidin-4-one

1-(2-adamantanylethyl)-2,6-dimethyl-5-phenylhydropyrimidin-4-one

1-[2-(1-adamantyl)ethyl]-2,6-dimethyl-5-phenylpyrimidin-4(1H)-one

2,6-dimethyl-5-phenyl-1-[2-(tricyclo[3.3.1.1^3,7]dec-1-yl)ethyl]pyrimidin-4(1H)-one

4(1H)-Pyrimidinone, 2,6-dimethyl-5-phenyl-1-(2-tricyclo[3.3.1.1(3,7)]dec-1-ylethyl)-

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

A3726/0157889 [DBID]

ZINC04593475 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography
- Retention Index (Kovats):
  
  2904 (estimated with error: 89) NIST Spectra mainlib_319676

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

Density:	1.2±0.1 g/cm³
Boiling Point:	499.7±48.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	76.8±3.0 kJ/mol
Flash Point:	256.0±29.6 °C
Index of Refraction:	1.663
Molar Refractivity:	108.4±0.5 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	5.73
ACD/LogD (pH 5.5):	5.30
ACD/BCF (pH 5.5):	6247.97
ACD/KOC (pH 5.5):	18136.20
ACD/LogD (pH 7.4):	5.30
ACD/BCF (pH 7.4):	6249.72
ACD/KOC (pH 7.4):	18141.30
Polar Surface Area:	33 Å²
Polarizability:	43.0±0.5 10^-24cm³
Surface Tension:	47.1±7.0 dyne/cm
Molar Volume:	292.6±7.0 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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-010  (Modified Grain method)
    Subcooled liquid VP: 5.89E-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):  0.02083
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -8.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5191
   Biowin2 (Non-Linear Model)     :   0.1127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2079  (months      )
   Biowin4 (Primary Survey Model) :   3.1762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0023
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4660
 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):  7.85E-006 Pa (5.89E-008 mm Hg)
  Log Koa (Koawin est  ): 14.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.382 
       Octanol/air (Koa) model:  53.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.6421 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.047 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.507E+007
      Log Koc:  7.178 

 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 = 4.167 (BCF = 1.467e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.764E+006  hours   (1.985E+005 days)
    Half-Life from Model Lake : 5.197E+007  hours   (2.165E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.00579         1.03         1000       
   Water     2.02            1.44e+003    1000       
   Soil      40              2.88e+003    1000       
   Sediment  58              1.3e+004     0          
     Persistence Time: 4.8e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

1-[2-(Adamantan-1-yl)ethyl]-2,6-dimethyl-5-phenyl-4(1H)-pyrimidinone

More details:

Retention Index (Kovats):

Search ChemSpider:

Search Google: