ChemSpider 2D Image | Methyl N-(adamantan-1-ylcarbonyl)methioninate | C17H27NO3S

Methyl N-(adamantan-1-ylcarbonyl)methioninate

  • Molecular FormulaC17H27NO3S
  • Average mass325.466 Da
  • Monoisotopic mass325.171173 Da
  • ChemSpider ID2118571

More details:

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

Methionine, N-(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-, methyl ester [ACD/Index Name]
Methyl N-(adamantan-1-ylcarbonyl)methioninate [ACD/IUPAC Name]
Methyl-N-(adamantan-1-ylcarbonyl)methioninat [German] [ACD/IUPAC Name]
N-(Adamantan-1-ylcarbonyl)méthioninate de méthyle [French] [ACD/IUPAC Name]
2-[(Adamantane-1-carbonyl)-amino]-4-methylsulfanyl-butyric acid methyl ester
5328-43-8 [RN]
methyl 2-(adamantanylcarbonylamino)-4-methylthiobutanoate
methyl N-(1-adamantylcarbonyl)methioninate
methyl N-(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)methioninate

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

MLS000532062 [DBID]
SMR000137004 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 256.7±28.2 °C
Index of Refraction: 1.552
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.87
ACD/KOC (pH 5.5): 1414.08
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.87
ACD/KOC (pH 7.4): 1414.09
Polar Surface Area: 81 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 274.6±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 6.25E-007 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):  10.71
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.038E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -9.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.9688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4865
   Biowin6 (MITI Non-Linear Model):   0.2124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7689
 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):  8.33E-005 Pa (6.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.036 
       Octanol/air (Koa) model:  0.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.565 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.3957 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9850
      Log Koc:  3.993 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.923 (BCF = 83.77)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.383E+007  hours   (1.826E+006 days)
    Half-Life from Model Lake : 4.781E+008  hours   (1.992E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.000497        5.09         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.69            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

Click to predict properties on the Chemicalize site


Advertisement