ChemSpider 2D Image | Benzyl (3aR,6aS,9aR,9bS)-9-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-5-oxo-3,3a,9a,9b-tetrahydro-7H-[1,3]oxazolo[5',4':3,3a]indeno[1,7-cd][1,2]oxazole-6(5H)-carboxylate | C24H30N2O6Si

Benzyl (3aR,6aS,9aR,9bS)-9-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-5-oxo-3,3a,9a,9b-tetrahydro-7H-[1,3]oxazolo[5',4':3,3a]indeno[1,7-cd][1,2]oxazole-6(5H)-carboxylate

  • Molecular FormulaC24H30N2O6Si
  • Average mass470.590 Da
  • Monoisotopic mass470.187317 Da
  • ChemSpider ID9480906
  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aR,6aS,9aR,9bS)-9-{[Diméthyl(2-méthyl-2-propanyl)silyl]oxy}-5-oxo-3,3a,9a,9b-tétrahydro-7H-[1,3]oxazolo[5',4':3,3a]indéno[1,7-cd][1,2]oxazole-6(5H)-carboxylate de benzyle [French] [ACD/IUPAC Name]
7H-Oxazolo[5',4':3,3a]indeno[1,7-cd]isoxazole-6(5H)-carboxylic acid, 9-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-3,3a,9a,9b-tetrahydro-5-oxo-, phenylmethyl ester, (3aR,6aS,9aR,9bS)- [ACD/Index Name]
Benzyl (3aR,6aS,9aR,9bS)-9-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-5-oxo-3,3a,9a,9b-tetrahydro-7H-[1,3]oxazolo[5',4':3,3a]indeno[1,7-cd][1,2]oxazole-6(5H)-carboxylate [ACD/IUPAC Name]
Benzyl-(3aR,6aS,9aR,9bS)-9-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-5-oxo-3,3a,9a,9b-tetrahydro-7H-[1,3]oxazolo[5',4':3,3a]indeno[1,7-cd][1,2]oxazol-6(5H)-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.2±32.9 °C
Index of Refraction: 1.610
Molar Refractivity: 124.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11135.90
ACD/KOC (pH 5.5): 27430.57
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11135.90
ACD/KOC (pH 7.4): 27430.57
Polar Surface Area: 87 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 357.6±7.0 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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-011  (Modified Grain method)
    Subcooled liquid VP: 2.21E-009 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):  0.4336
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -7.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2837
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7570  (months      )
   Biowin4 (Primary Survey Model) :   2.8668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4822
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6917
 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):  2.95E-007 Pa (2.21E-009 mm Hg)
  Log Koa (Koawin est  ): 11.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  0.0322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.72 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.3066 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.177E+006
      Log Koc:  6.714 

 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 = 2.371 (BCF = 234.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.979E+005  hours   (2.908E+004 days)
    Half-Life from Model Lake : 7.613E+006  hours   (3.172E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0366          1.44         1000       
   Water     13              1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  3.8             1.3e+004     0          
     Persistence Time: 1.74e+003 hr


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