ChemSpider 2D Image | 5-(Adamantan-1-yl)-2-amino-3-methyl-5-phenyl-3,5-dihydro-4H-imidazol-4-one | C20H25N3O

5-(Adamantan-1-yl)-2-amino-3-methyl-5-phenyl-3,5-dihydro-4H-imidazol-4-one

  • Molecular FormulaC20H25N3O
  • Average mass323.432 Da
  • Monoisotopic mass323.199768 Da
  • ChemSpider ID13179022

More details:

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

4H-Imidazol-4-one, 2-amino-3,5-dihydro-3-methyl-5-phenyl-5-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
5-(Adamantan-1-yl)-2-amino-3-methyl-5-phenyl-3,5-dihydro-4H-imidazol-4-on [German] [ACD/IUPAC Name]
5-(Adamantan-1-yl)-2-amino-3-methyl-5-phenyl-3,5-dihydro-4H-imidazol-4-one [ACD/IUPAC Name]
5-(Adamantan-1-yl)-2-amino-3-méthyl-5-phényl-3,5-dihydro-4H-imidazol-4-one [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 465.4±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.3±29.6 °C
Index of Refraction: 1.733
Molar Refractivity: 92.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 4.75
ACD/KOC (pH 5.5): 38.09
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 102.87
ACD/KOC (pH 7.4): 824.67
Polar Surface Area: 59 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 231.4±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-007 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):  1.134
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -10.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5639
   Biowin2 (Non-Linear Model)     :   0.3681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0280  (months      )
   Biowin4 (Primary Survey Model) :   3.2845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2090
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3405
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 15.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  766 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1619 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.76E+005
      Log Koc:  5.575 

 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 = 2.813 (BCF = 650.5)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.695E+009  hours   (1.539E+008 days)
    Half-Life from Model Lake :  4.03E+010  hours   (1.679E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       8.69e-006       4.27         1000       
   Water     7.54            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.55            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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