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ChemSpider 2D Image | (2S)-1-[(2R,3R)-3-Hexyl-4-oxo-2-oxetanyl]-2-tridecanyl N-formyl-L-leucinate | C29H53NO5

(2S)-1-[(2R,3R)-3-Hexyl-4-oxo-2-oxetanyl]-2-tridecanyl N-formyl-L-leucinate

  • Molecular FormulaC29H53NO5
  • Average mass495.735 Da
  • Monoisotopic mass495.392365 Da
  • ChemSpider ID9320576
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2S)-1-[(2R,3R)-3-Hexyl-4-oxo-2-oxetanyl]-2-tridecanyl N-formyl-L-leucinate [ACD/IUPAC Name]
(2S)-1-[(2R,3R)-3-Hexyl-4-oxo-2-oxetanyl]-2-tridecanyl-N-formyl-L-leucinat [German] [ACD/IUPAC Name]
L-Leucine, N-formyl-, (1S)-1-[[(2R,3R)-3-hexyl-4-oxo-2-oxetanyl]methyl]dodecyl ester [ACD/Index Name]
N-Formyl-L-leucinate de (2S)-1-[(2R,3R)-3-hexyl-4-oxo-2-oxétanyl]-2-tridécanyle [French] [ACD/IUPAC Name]
(S)-(S)-1-((2R,3R)-3-Hexyl-4-oxooxetan-2-yl)tridecan-2-yl 2-formamido-4-methylpentanoate
(S,S,R,R)-Orlistat
[(2S)-1-[(2R,3R)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
111466-62-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 615.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.3±24.6 °C
Index of Refraction: 1.470
Molar Refractivity: 141.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 8.94
ACD/LogD (pH 5.5): 8.95
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1773130.38
ACD/LogD (pH 7.4): 8.95
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1773130.38
Polar Surface Area: 82 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 507.6±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) =  8.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-014  (Modified Grain method)
    Subcooled liquid VP: 4.06E-011 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):  7.665e-005
       log Kow used: 8.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.314E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.19  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2869
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9265  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3340  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7660
   Biowin6 (MITI Non-Linear Model):   0.6928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3187
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.41E-009 Pa (4.06E-011 mm Hg)
  Log Koa (Koawin est  ): 15.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  554 
       Octanol/air (Koa) model:  822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1938 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.772E+005
      Log Koc:  5.679 

 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 = 1.674 (BCF = 47.23)
       log Kow used: 8.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+006  hours   (4.807E+004 days)
    Half-Life from Model Lake : 1.259E+007  hours   (5.244E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.157           5.68         1000       
   Water     3.63            360          1000       
   Soil      30.8            720          1000       
   Sediment  65.4            3.24e+003    0          
     Persistence Time: 1.31e+003 hr




                    

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