ChemSpider 2D Image | 2-(Adamantan-1-yl)-N-[5-methoxy-2-(4-morpholinyl)phenyl]acetamide | C23H32N2O3

2-(Adamantan-1-yl)-N-[5-methoxy-2-(4-morpholinyl)phenyl]acetamide

  • Molecular FormulaC23H32N2O3
  • Average mass384.512 Da
  • Monoisotopic mass384.241302 Da
  • ChemSpider ID4975350

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

2-(Adamantan-1-yl)-N-[5-methoxy-2-(4-morpholinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-[5-methoxy-2-(4-morpholinyl)phenyl]acetamide [ACD/IUPAC Name]
2-(Adamantan-1-yl)-N-[5-méthoxy-2-(4-morpholinyl)phényl]acétamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetamide, N-[5-methoxy-2-(4-morpholinyl)phenyl]- [ACD/Index Name]
2-(1-adamantyl)-N-(5-methoxy-2-morpholin-4-ylphenyl)acetamide
2-(1-adamantyl)-N-[5-methoxy-2-(4-morpholinyl)phenyl]acetamide
2-Adamantan-1-yl-N-(5-methoxy-2-morpholin-4-yl-phenyl)-acetamide
898111-85-8 [RN]
AC1O6E6Q
AGN-PC-0LU0YG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06715958 [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: 592.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 312.0±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 109.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 71.71
    ACD/KOC (pH 5.5): 390.27
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 616.24
    ACD/KOC (pH 7.4): 3354.01
    Polar Surface Area: 51 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 320.1±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-011  (Modified Grain method)
    Subcooled liquid VP: 5.87E-009 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):  0.517
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72608 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.140E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -11.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1700
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7615  (months      )
   Biowin4 (Primary Survey Model) :   3.1243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1834
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6418
 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):  7.83E-007 Pa (5.87E-009 mm Hg)
  Log Koa (Koawin est  ): 16.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83 
       Octanol/air (Koa) model:  3.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.8188 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.033 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.326E+004
      Log Koc:  4.122 

 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 = 2.788 (BCF = 613.3)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.979E+010  hours   (8.248E+008 days)
    Half-Life from Model Lake : 2.159E+011  hours   (8.998E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       5.72e-005       0.868        1000       
   Water     7.62            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.06            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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