ChemSpider 2D Image | Methyl (3R,7S,7aR)-3-{(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl}-7-methoxy-7,7a-dimethyl-5-oxotetrahydro[1,3]oxazolo[4,3-b][1,3]oxazole-3-carbox ylate | C20H30N2O12

Methyl (3R,7S,7aR)-3-{(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl}-7-methoxy-7,7a-dimethyl-5-oxotetrahydro[1,3]oxazolo[4,3-b][1,3]oxazole-3-carbox ylate

  • Molecular FormulaC20H30N2O12
  • Average mass490.458 Da
  • Monoisotopic mass490.179871 Da
  • ChemSpider ID20573492

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3R,7S,7aR)-3-{(2R)-2-[(4R,5S)-4-Hydroxy-5-méthoxy-4,5-diméthyl-2-oxo-1,3-oxazolidin-3-yl]-3-méthoxy-3-oxopropyl}-7-méthoxy-7,7a-diméthyl-5-oxotétrahydro[1,3]oxazolo[4,3-b][1,3]oxazole-3-carboxylate d e méthyle [French] [ACD/IUPAC Name]
5H-Oxazolo[4,3-b]oxazole-3-propanoic acid, tetrahydro-α-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-3-oxazolidinyl]-7-methoxy-3-(methoxycarbonyl)-7,7a-dimethyl-5-oxo-, methyl ester, (αR,3R ,7S,7aR)- [ACD/Index Name]
Methyl (3R,7S,7aR)-3-{(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl}-7-methoxy-7,7a-dimethyl-5-oxotetrahydro[1,3]oxazolo[4,3-b][1,3]oxazole-3-carbox ylate [ACD/IUPAC Name]
Methyl-(3R,7S,7aR)-3-{(2R)-2-[(4R,5S)-4-hydroxy-5-methoxy-4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl]-3-methoxy-3-oxopropyl}-7-methoxy-7,7a-dimethyl-5-oxotetrahydro[1,3]oxazolo[4,3-b][1,3]oxazol-3-carboxy lat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 667.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±6.0 kJ/mol
Flash Point: 357.7±31.5 °C
Index of Refraction: 1.556
Molar Refractivity: 110.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.90
ACD/KOC (pH 5.5): 386.63
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.90
ACD/KOC (pH 7.4): 386.61
Polar Surface Area: 160 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 343.6±5.0 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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-015  (Modified Grain method)
    Subcooled liquid VP: 9.69E-013 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):  0.2774
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4103e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.747E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -18.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9402
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2157  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2178
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1596
 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):  1.29E-010 Pa (9.69E-013 mm Hg)
  Log Koa (Koawin est  ): 22.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+004 
       Octanol/air (Koa) model:  3.64E+009 
   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 =  21.0252 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.105 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    :  10
      Log Koc:  1.000 

 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 = 2.431 (BCF = 269.9)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.684E+016  hours   (2.785E+015 days)
    Half-Life from Model Lake : 7.291E+017  hours   (3.038E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       4.93e-008       12.2         1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.05            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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