ChemSpider 2D Image | N-(Adamantan-2-yl)-2-(4-ethylphenoxy)acetamide | C20H27NO2

N-(Adamantan-2-yl)-2-(4-ethylphenoxy)acetamide

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID1709355

More details:






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

Acetamide, 2-(4-ethylphenoxy)-N-tricyclo[3.3.1.13,7]dec-2-yl- [ACD/Index Name]
N-(Adamantan-2-yl)-2-(4-ethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-(Adamantan-2-yl)-2-(4-ethylphenoxy)acetamide [ACD/IUPAC Name]
N-(Adamantan-2-yl)-2-(4-éthylphénoxy)acétamide [French] [ACD/IUPAC Name]
2-(4-ethylphenoxy)-N-(tricyclo[3.3.1.13,7]dec-2-yl)acetamide
593240-69-8 [RN]
AC1M4OOJ
AGN-PC-0KECLW
AKOS003210698
MolPort-002-222-274
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/41972282 [DBID]
ZINC02987834 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 513.2±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.2±24.3 °C
    Index of Refraction: 1.572
    Molar Refractivity: 90.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1408.44
    ACD/KOC (pH 5.5): 6244.05
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1408.44
    ACD/KOC (pH 7.4): 6244.05
    Polar Surface Area: 38 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 45.6±5.0 dyne/cm
    Molar Volume: 276.3±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) =  5.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  457.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  192.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.55E-009  (Modified Grain method)
        Subcooled liquid VP: 3.2E-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):  0.45
           log Kow used: 5.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.52599 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.21E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.087E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.10  (KowWin est)
      Log Kaw used:  -7.306  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.406
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9951
       Biowin2 (Non-Linear Model)     :   0.9833
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3193  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6095  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2894
       Biowin6 (MITI Non-Linear Model):   0.0486
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5137
     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):  4.27E-005 Pa (3.2E-007 mm Hg)
      Log Koa (Koawin est  ): 12.406
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0703 
           Octanol/air (Koa) model:  0.625 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.717 
           Mackay model           :  0.849 
           Octanol/air (Koa) model:  0.98 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  70.6122 E-12 cm3/molecule-sec
          Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.818 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.025E+004
          Log Koc:  4.307 
    
     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 = 3.229 (BCF = 1693)
           log Kow used: 5.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.567E+005  hours   (3.569E+004 days)
        Half-Life from Model Lake : 9.345E+006  hours   (3.894E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              80.63  percent
        Total biodegradation:        0.70  percent
        Total sludge adsorption:    79.94  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       0.0241          3.64         1000       
       Water     8.33            900          1000       
       Soil      68              1.8e+003     1000       
       Sediment  23.6            8.1e+003     0          
         Persistence Time: 2.07e+003 hr
    
    
    
    
                        

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