Found 46 results

Search term: MF = 'C_{24}H_{42}N_{2}O_{7}'
ChemSpider 2D Image | 2-Methyl-2-propanyl N-{[(4R,5S)-3-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-oxo-4-pentyl-1,3-oxazolidin-5-yl]carbonyl}-L-leucinate | C24H42N2O7

2-Methyl-2-propanyl N-{[(4R,5S)-3-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-oxo-4-pentyl-1,3-oxazolidin-5-yl]carbonyl}-L-leucinate

  • Molecular FormulaC24H42N2O7
  • Average mass470.599 Da
  • Monoisotopic mass470.299194 Da
  • ChemSpider ID8847420

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Methyl-2-propanyl N-{[(4R,5S)-3-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-oxo-4-pentyl-1,3-oxazolidin-5-yl]carbonyl}-L-leucinate [ACD/IUPAC Name]
2-Methyl-2-propanyl-N-{[(4R,5S)-3-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-oxo-4-pentyl-1,3-oxazolidin-5-yl]carbonyl}-L-leucinat [German] [ACD/IUPAC Name]
L-Leucine, N-[[(4R,5S)-3-[(1,1-dimethylethoxy)carbonyl]-2-oxo-4-pentyl-5-oxazolidinyl]carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N-{[(4R,5S)-3-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-2-oxo-4-pentyl-1,3-oxazolidin-5-yl]carbonyl}-L-leucinate de 2-méthyl-2-propanyle [French] [ACD/IUPAC 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.480
Molar Refractivity: 123.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 4010.81
ACD/KOC (pH 5.5): 13206.50
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 4010.73
ACD/KOC (pH 7.4): 13206.24
Polar Surface Area: 111 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 434.5±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-012  (Modified Grain method)
    Subcooled liquid VP: 8.71E-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):  0.009296
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.744E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -9.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6484
   Biowin2 (Non-Linear Model)     :   0.8167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1193  (months      )
   Biowin4 (Primary Survey Model) :   3.5653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0920
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3851
 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):  1.16E-007 Pa (8.71E-010 mm Hg)
  Log Koa (Koawin est  ): 15.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.8 
       Octanol/air (Koa) model:  955 
   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 =  72.0931 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.780 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    :  1.617E+004
      Log Koc:  4.209 

 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 = 3.875 (BCF = 7502)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.322E+008  hours   (9.675E+006 days)
    Half-Life from Model Lake : 2.533E+009  hours   (1.055E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.0145          3.56         1000       
   Water     2.77            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  50.2            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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