ChemSpider 2D Image | 4-{[2-(Adamantan-1-yl)ethyl]amino}-2-methyl-3-(4-methylbenzyl)-4-oxobutanoic acid | C25H35NO3

4-{[2-(Adamantan-1-yl)ethyl]amino}-2-methyl-3-(4-methylbenzyl)-4-oxobutanoic acid

  • Molecular FormulaC25H35NO3
  • Average mass397.550 Da
  • Monoisotopic mass397.261688 Da
  • ChemSpider ID4102373

More details:

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

4-{[2-(Adamantan-1-yl)ethyl]amino}-2-methyl-3-(4-methylbenzyl)-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[2-(Adamantan-1-yl)ethyl]amino}-2-methyl-3-(4-methylbenzyl)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[2-(adamantan-1-yl)éthyl]amino}-2-méthyl-3-(4-méthylbenzyl)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, α,4-dimethyl-β-[[(2-tricyclo[3.3.1.13,7]dec-1-ylethyl)amino]carbonyl]- [ACD/Index Name]
2-methyl-3-(4-methylbenzyl)-4-oxo-4-{[2-(tricyclo[3.3.1.13,7]dec-1-yl)ethyl]amino}butanoic acid
3-[N-(2-adamantanylethyl)carbamoyl]-2-methyl-4-(4-methylphenyl)butanoic acid
4-((2-((3R,5R)-adamantan-1-yl)ethyl)amino)-2-methyl-3-(4-methylbenzyl)-4-oxobutanoic acid
4-{[2-(1-adamantyl)ethyl]amino}-2-methyl-3-(4-methylbenzyl)-4-oxobutanoic acid
N-(2-Adamantan-1-yl-ethyl)-2-methyl-3-(4-methyl-benzyl)-succinamic acid

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

A3651/0154883 [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: 599.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 316.1±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 113.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 529.82
ACD/KOC (pH 5.5): 1669.18
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 8.33
ACD/KOC (pH 7.4): 26.24
Polar Surface Area: 66 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 349.1±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-012  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  0.01645
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10979 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -11.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7665
   Biowin2 (Non-Linear Model)     :   0.5321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0770
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7156
 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):  1.24E-007 Pa (9.31E-010 mm Hg)
  Log Koa (Koawin est  ): 17.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.2 
       Octanol/air (Koa) model:  1.26E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4749 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.594 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    :  1.959E+005
      Log Koc:  5.292 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+010  hours   (6.609E+008 days)
    Half-Life from Model Lake :  1.73E+011  hours   (7.21E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.000425        5.19         1000       
   Water     2.75            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  51.3            8.1e+003     0          
     Persistence Time: 3.57e+003 hr

Click to predict properties on the Chemicalize site


Advertisement