ChemSpider 2D Image | 2-Methyl-2-propanyl (3aR,6S,7aR)-2,2-dimethyl-2',7-dioxotetrahydro-3'H-spiro[1,3-dioxolo[4,5-c]pyran-6,5'-[1,3]oxazolidine]-3'-carboxylate | C15H21NO8

2-Methyl-2-propanyl (3aR,6S,7aR)-2,2-dimethyl-2',7-dioxotetrahydro-3'H-spiro[1,3-dioxolo[4,5-c]pyran-6,5'-[1,3]oxazolidine]-3'-carboxylate

  • Molecular FormulaC15H21NO8
  • Average mass343.329 Da
  • Monoisotopic mass343.126709 Da
  • ChemSpider ID9419851

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Methyl-2-propanyl (3aR,6S,7aR)-2,2-dimethyl-2',7-dioxotetrahydro-3'H-spiro[1,3-dioxolo[4,5-c]pyran-6,5'-[1,3]oxazolidine]-3'-carboxylate [ACD/IUPAC Name]
Spiro[6H-1,3-dioxolo[4,5-c]pyran-6,5'-oxazolidine]-3'-carboxylic acid, tetrahydro-2,2-dimethyl-2',7-dioxo-, 1,1-dimethylethyl ester, (3aR,6S,7aR)- [ACD/Index 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: 443.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.3±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 78.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.04
ACD/KOC (pH 5.5): 488.32
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.04
ACD/KOC (pH 7.4): 488.32
Polar Surface Area: 101 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 250.2±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-008  (Modified Grain method)
    Subcooled liquid VP: 6.55E-007 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):  2.232
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5208.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.692E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -11.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0029
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7556  (months      )
   Biowin4 (Primary Survey Model) :   2.8406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0821
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8892
 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):  8.73E-005 Pa (6.55E-007 mm Hg)
  Log Koa (Koawin est  ): 15.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  478 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.554 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9642 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.643 (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 = 2.441 (BCF = 275.9)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.185E+009  hours   (2.994E+008 days)
    Half-Life from Model Lake : 7.838E+010  hours   (3.266E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       1.89e-006       3.57         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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