ChemSpider 2D Image | 4-tert-Butylcyclohexyl 5-[(adamantan-1-ylmethyl)amino]-5-oxopentanoate | C26H43NO3

4-tert-Butylcyclohexyl 5-[(adamantan-1-ylmethyl)amino]-5-oxopentanoate

  • Molecular FormulaC26H43NO3
  • Average mass417.625 Da
  • Monoisotopic mass417.324280 Da
  • ChemSpider ID4457294

More details:

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

4-(2-Methyl-2-propanyl)cyclohexyl 5-[(adamantan-1-ylmethyl)amino]-5-oxopentanoate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)cyclohexyl-5-[(adamantan-1-ylmethyl)amino]-5-oxopentanoat [German] [ACD/IUPAC Name]
4-tert-Butylcyclohexyl 5-[(adamantan-1-ylmethyl)amino]-5-oxopentanoate
5-[(Adamantan-1-ylméthyl)amino]-5-oxopentanoate de 4-(2-méthyl-2-propanyl)cyclohexyle [French] [ACD/IUPAC Name]
Pentanoic acid, 5-oxo-5-[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]-, 4-(1,1-dimethylethyl)cyclohexyl ester [ACD/Index Name]
4-(tert-butyl)cyclohexyl 4-[N-(adamantanylmethyl)carbamoyl]butanoate
4-[(Adamantan-1-ylmethyl)-carbamoyl]-butyric acid 4-tert-butyl-cyclohexyl ester
4-tert-butylcyclohexyl 5-oxo-5-[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]pentanoate

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

A3806/0161556 [DBID]
ZINC04720874 [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: 559.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.3±25.4 °C
Index of Refraction: 1.525
Molar Refractivity: 119.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 57648.81
ACD/KOC (pH 5.5): 88992.85
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57648.88
ACD/KOC (pH 7.4): 88992.95
Polar Surface Area: 55 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 390.8±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.001066
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.207E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -7.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5652
   Biowin2 (Non-Linear Model)     :   0.5993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9380  (months      )
   Biowin4 (Primary Survey Model) :   3.3727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.1293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3660
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6770 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.564E+005
      Log Koc:  5.933 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.563E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.405  years  
  Kb Half-Life at pH 7:      14.054  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.215 (BCF = 1.642e+004)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+006  hours   (5.879E+004 days)
    Half-Life from Model Lake : 1.539E+007  hours   (6.414E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0328          5.17         1000       
   Water     1.37            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  64.4            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

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