ChemSpider 2D Image | 3-Chloro-N-[2-({[2,6-dimethyl-4-(2-methyl-2-propanyl)phenyl]acetyl}amino)ethyl]-1-adamantanecarboxamide | C27H39ClN2O2

3-Chloro-N-[2-({[2,6-dimethyl-4-(2-methyl-2-propanyl)phenyl]acetyl}amino)ethyl]-1-adamantanecarboxamide

  • Molecular FormulaC27H39ClN2O2
  • Average mass459.064 Da
  • Monoisotopic mass458.270020 Da
  • ChemSpider ID4405311

More details:

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

3-Chlor-N-[2-({[2,6-dimethyl-4-(2-methyl-2-propanyl)phenyl]acetyl}amino)ethyl]-1-adamantancarboxamid [German] [ACD/IUPAC Name]
3-Chloro-N-[2-({[2,6-dimethyl-4-(2-methyl-2-propanyl)phenyl]acetyl}amino)ethyl]-1-adamantanecarboxamide [ACD/IUPAC Name]
3-Chloro-N-[2-({2-[2,6-diméthyl-4-(2-méthyl-2-propanyl)phényl]acétyl}amino)éthyl]-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, 3-chloro-N-[2-[[2-[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]acetyl]amino]ethyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 671.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 359.7±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 130.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 9251.74
ACD/KOC (pH 5.5): 24022.15
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9251.74
ACD/KOC (pH 7.4): 24022.18
Polar Surface Area: 58 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 397.4±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-014  (Modified Grain method)
    Subcooled liquid VP: 2.1E-011 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):  0.005869
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.498E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -10.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4501
   Biowin2 (Non-Linear Model)     :   0.0317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0422  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0906
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2011
 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):  2.8E-009 Pa (2.1E-011 mm Hg)
  Log Koa (Koawin est  ): 16.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+003 
       Octanol/air (Koa) model:  6.47E+003 
   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 =  81.0970 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.583 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    :  4.677E+006
      Log Koc:  6.670 

 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 = 4.121 (BCF = 1.322e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.423E+008  hours   (3.093E+007 days)
    Half-Life from Model Lake : 8.098E+009  hours   (3.374E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.0118          3.17         1000       
   Water     1.18            4.32e+003    1000       
   Soil      47.1            8.64e+003    1000       
   Sediment  51.7            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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