ChemSpider 2D Image | N-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-1-adamantanecarboxamide | C23H33NO2

N-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-1-adamantanecarboxamide

  • Molecular FormulaC23H33NO2
  • Average mass355.514 Da
  • Monoisotopic mass355.251129 Da
  • ChemSpider ID2130395

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

N-[2-(4-tert-butylphenoxy)ethyl]tricyclo[3.3.1.13,7]decane-1-carboxamide
N-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-1-adamantanecarboxamide [ACD/IUPAC Name]
N-{2-[4-(2-Méthyl-2-propanyl)phénoxy]éthyl}-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]- [ACD/Index Name]
340974-29-0 [RN]
AC1MEFWS
adamantanyl-N-{2-[4-(tert-butyl)phenoxy]ethyl}carboxamide
AGN-PC-0KM4XE
AKOS003245370
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/11381061 [DBID]
ZINC04351027 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 531.6±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.3±27.1 °C
    Index of Refraction: 1.552
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 5.39
    ACD/BCF (pH 5.5): 7377.28
    ACD/KOC (pH 5.5): 20428.23
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7377.29
    ACD/KOC (pH 7.4): 20428.25
    Polar Surface Area: 38 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 325.9±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-009  (Modified Grain method)
    Subcooled liquid VP: 9.86E-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):  0.04205
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050658 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -7.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5525
   Biowin2 (Non-Linear Model)     :   0.3667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8769  (months      )
   Biowin4 (Primary Survey Model) :   3.3105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4002
   Biowin6 (MITI Non-Linear Model):   0.0909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3924
 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):  1.31E-005 Pa (9.86E-008 mm Hg)
  Log Koa (Koawin est  ): 13.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.7208 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.590 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.035E+005
      Log Koc:  5.606 

 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 = 3.930 (BCF = 8507)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.76E+006  hours   (1.15E+005 days)
    Half-Life from Model Lake : 3.011E+007  hours   (1.254E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.00963         3.18         1000       
   Water     2.53            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  50.6            1.3e+004     0          
     Persistence Time: 4.78e+003 hr

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