ChemSpider 2D Image | 2-[2-(4-Chlorophenyl)adamantan-2-yl]-N-(2-hydroxyethyl)acetamide | C20H26ClNO2

2-[2-(4-Chlorophenyl)adamantan-2-yl]-N-(2-hydroxyethyl)acetamide

  • Molecular FormulaC20H26ClNO2
  • Average mass347.879 Da
  • Monoisotopic mass347.165222 Da
  • ChemSpider ID2763725

More details:

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

2-[2-(4-Chlorophenyl)adamantan-2-yl]-N-(2-hydroxyethyl)acetamide [ACD/IUPAC Name]
2-[2-(4-Chlorophényl)adamantan-2-yl]-N-(2-hydroxyéthyl)acétamide [French] [ACD/IUPAC Name]
2-[2-(4-Chlorphenyl)adamantan-2-yl]-N-(2-hydroxyethyl)acetamid [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-2-acetamide, 2-(4-chlorophenyl)-N-(2-hydroxyethyl)- [ACD/Index Name]
2-[2-(4-chlorophenyl)-2-adamantyl]-N-(2-hydroxyethyl)acetamide
400085-11-2 [RN]
MFCD00202869 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 551.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 287.3±25.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 782.22
    ACD/KOC (pH 5.5): 4098.69
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 782.22
    ACD/KOC (pH 7.4): 4098.69
    Polar Surface Area: 49 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 288.0±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-010 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):  1.763
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.336E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5845
   Biowin2 (Non-Linear Model)     :   0.1346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1174  (months      )
   Biowin4 (Primary Survey Model) :   3.3619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3683
   Biowin6 (MITI Non-Linear Model):   0.0468
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0815
 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):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 15.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3837 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.207E+004
      Log Koc:  4.344 

 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 = 1.859 (BCF = 72.2)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+010  hours   (4.375E+008 days)
    Half-Life from Model Lake : 1.145E+011  hours   (4.773E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.00344         6.69         1000       
   Water     8.36            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.78            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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