ChemSpider 2D Image | Methyl {(4S,5R)-5-[({2'-[(methoxymethoxy)methyl]-2,4'-bi-1,3-oxazol-4-yl}carbonyl)amino]-4-methyltetrahydro-2H-pyran-2-yl}acetate | C19H25N3O8

Methyl {(4S,5R)-5-[({2'-[(methoxymethoxy)methyl]-2,4'-bi-1,3-oxazol-4-yl}carbonyl)amino]-4-methyltetrahydro-2H-pyran-2-yl}acetate

  • Molecular FormulaC19H25N3O8
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5292646

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

{(4S,5R)-5-[({2'-[(Méthoxyméthoxy)méthyl]-2,4'-bi-1,3-oxazol-4-yl}carbonyl)amino]-4-méthyltétrahydro-2H-pyran-2-yl}acétate de méthyle [French] [ACD/IUPAC Name]
L-threo-Heptonic acid, 3,7-anhydro-2,4,5,6-tetradeoxy-6-[[[2'-[(methoxymethoxy)methyl][2,4'-bioxazol]-4-yl]carbonyl]amino]-5-methyl-, methyl ester, (3ξ)- [ACD/Index Name]
Methyl {(4S,5R)-5-[({2'-[(methoxymethoxy)methyl]-2,4'-bi-1,3-oxazol-4-yl}carbonyl)amino]-4-methyltetrahydro-2H-pyran-2-yl}acetate [ACD/IUPAC Name]
Methyl-{(4S,5R)-5-[({2'-[(methoxymethoxy)methyl]-2,4'-bi-1,3-oxazol-4-yl}carbonyl)amino]-4-methyltetrahydro-2H-pyran-2-yl}acetat [German] [ACD/IUPAC Name]
CMLDBU00003467

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-012  (Modified Grain method)
    Subcooled liquid VP: 5.69E-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):  866.1
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0091e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -21.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1118
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0648
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8383
 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):  7.59E-008 Pa (5.69E-010 mm Hg)
  Log Koa (Koawin est  ): 22.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.5 
       Octanol/air (Koa) model:  5.75E+009 
   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 = 101.6884 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.262 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    :  80.25
      Log Koc:  1.904 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.260E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.114  days   
  Kb Half-Life at pH 7:       2.659  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.912E+020  hours   (1.63E+019 days)
    Half-Life from Model Lake : 4.267E+021  hours   (1.778E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.07e-013       2.52         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

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