ChemSpider 2D Image | 2-(Adamantan-1-yl)-2-oxoethyl N-[4-(2-methyl-2-propanyl)benzoyl]valinate | C28H39NO4

2-(Adamantan-1-yl)-2-oxoethyl N-[4-(2-methyl-2-propanyl)benzoyl]valinate

  • Molecular FormulaC28H39NO4
  • Average mass453.614 Da
  • Monoisotopic mass453.287903 Da
  • ChemSpider ID4403112

More details:

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

2-(Adamantan-1-yl)-2-oxoethyl N-[4-(2-methyl-2-propanyl)benzoyl]valinate [ACD/IUPAC Name]
2-(Adamantan-1-yl)-2-oxoethyl-N-[4-(2-methyl-2-propanyl)benzoyl]valinat [German] [ACD/IUPAC Name]
N-[4-(2-Méthyl-2-propanyl)benzoyl]valinate de 2-(adamantan-1-yl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Valine, N-[4-(1,1-dimethylethyl)benzoyl]-, 2-oxo-2-tricyclo[3.3.1.13,7]dec-1-ylethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 595.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 314.0±28.7 °C
Index of Refraction: 1.546
Molar Refractivity: 127.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26439.78
ACD/KOC (pH 5.5): 50937.48
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26439.75
ACD/KOC (pH 7.4): 50937.42
Polar Surface Area: 72 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 403.6±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-012  (Modified Grain method)
    Subcooled liquid VP: 8.66E-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):  0.004136
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.917E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -9.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5549
   Biowin2 (Non-Linear Model)     :   0.3632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8360  (months      )
   Biowin4 (Primary Survey Model) :   3.2986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2246
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3073
 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):  1.15E-007 Pa (8.66E-010 mm Hg)
  Log Koa (Koawin est  ): 16.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26 
       Octanol/air (Koa) model:  2.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3028 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.237E+004
      Log Koc:  4.966 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.372E-004  L/mol-sec
  Kb Half-Life at pH 8:      40.888  years  
  Kb Half-Life at pH 7:     408.876  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.289 (BCF = 1.947e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.711E+008  hours   (7.127E+006 days)
    Half-Life from Model Lake : 1.866E+009  hours   (7.775E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.0172          5.67         1000       
   Water     1.72            1.44e+003    1000       
   Soil      41.4            2.88e+003    1000       
   Sediment  56.9            1.3e+004     0          
     Persistence Time: 5.27e+003 hr

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