ChemSpider 2D Image | 2-Methyl-2-propanyl (4R)-4-ethynyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate | C12H19NO3

2-Methyl-2-propanyl (4R)-4-ethynyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

  • Molecular FormulaC12H19NO3
  • Average mass225.284 Da
  • Monoisotopic mass225.136490 Da
  • ChemSpider ID9271416
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(4R)-4-Éthynyl-2,2-diméthyl-1,3-oxazolidine-3-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (4R)-4-ethynyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(4R)-4-ethinyl-2,2-dimethyl-1,3-oxazolidin-3-carboxylat [German] [ACD/IUPAC Name]
3-Oxazolidinecarboxylic acid, 4-ethynyl-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R)- [ACD/Index Name]
(R)-2,2-Dimethyl-3-(N-Boc)-4-ethynyl-oxazolidine
(r)-2,2-dimethyl-3-(tertbutoxycarbonyl)-4-ethynyloxazolidine
(r)-2,2-dimethyl-3-boc-4-ethynyloxazolidine
(r)-n-boc-2,2-dimethyl-4-ethynyloxazolidine
(R)-tert-Butyl 4-ethynyl-2,2-dimethyloxazolidine-3-carboxylate
(R)-tert-Butyl4-ethynyl-2,2-dimethyloxazolidine-3-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 276.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 121.0±27.3 °C
Index of Refraction: 1.490
Molar Refractivity: 60.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.81
ACD/KOC (pH 5.5): 216.02
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.81
ACD/KOC (pH 7.4): 216.02
Polar Surface Area: 39 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 38.1±5.0 dyne/cm
Molar Volume: 210.6±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00303  (Modified Grain method)
    Subcooled liquid VP: 0.00931 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):  70.97
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1257.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -6.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0046
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2217  (months      )
   Biowin4 (Primary Survey Model) :   3.3997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1694
   Biowin6 (MITI Non-Linear Model):   0.0651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5681
 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):  1.24 Pa (0.00931 mm Hg)
  Log Koa (Koawin est  ): 9.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  0.000437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.73E-005 
       Mackay model           :  0.000193 
       Octanol/air (Koa) model:  0.0337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.2308 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.661 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.28
      Log Koc:  1.899 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.133E-017  L/mol-sec
  Kb Half-Life at pH 8: 7.011E+014  years  
  Kb Half-Life at pH 7: 7.011E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.696 (BCF = 49.68)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.965E+004  hours   (2069 days)
    Half-Life from Model Lake : 5.418E+005  hours   (2.257E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.0559          5.32         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.399           1.3e+004     0          
     Persistence Time: 2.13e+003 hr




                    

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