ChemSpider 2D Image | 4-Methyl 3-(2-methyl-2-propanyl) (2R,4S)-4-methyl-2-(2-methyl-2-propanyl)-1,3-oxazolidine-3,4-dicarboxylate | C15H27NO5

4-Methyl 3-(2-methyl-2-propanyl) (2R,4S)-4-methyl-2-(2-methyl-2-propanyl)-1,3-oxazolidine-3,4-dicarboxylate

  • Molecular FormulaC15H27NO5
  • Average mass301.379 Da
  • Monoisotopic mass301.188934 Da
  • ChemSpider ID9349212

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,4S)-4-Méthyl-2-(2-méthyl-2-propanyl)-1,3-oxazolidine-3,4-dicarboxylate de 4-méthyle et de 3-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
3,4-Oxazolidinedicarboxylic acid, 2-(1,1-dimethylethyl)-4-methyl-, 3-(1,1-dimethylethyl) 4-methyl ester, (2R,4S)- [ACD/Index Name]
4-Methyl 3-(2-methyl-2-propanyl) (2R,4S)-4-methyl-2-(2-methyl-2-propanyl)-1,3-oxazolidine-3,4-dicarboxylate [ACD/IUPAC Name]
4-Methyl-3-(2-methyl-2-propanyl)-(2R,4S)-4-methyl-2-(2-methyl-2-propanyl)-1,3-oxazolidin-3,4-dicarboxylat [German] [ACD/IUPAC Name]
(2R,4S)-3-tert-butyl 4-methyl 2-tert-butyl-4-methyloxazolidine-3,4-dicarboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 347.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 164.0±27.9 °C
Index of Refraction: 1.466
Molar Refractivity: 77.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.20
ACD/KOC (pH 5.5): 714.89
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.20
ACD/KOC (pH 7.4): 714.89
Polar Surface Area: 65 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 280.3±3.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000479  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  10.17
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1997.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -6.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0414
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9816  (months      )
   Biowin4 (Primary Survey Model) :   3.3654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3556
   Biowin6 (MITI Non-Linear Model):   0.1237
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9691
 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):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 10.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  0.00265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.4415 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.44
      Log Koc:  1.736 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.072 (BCF = 117.9)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.129E+005  hours   (4706 days)
    Half-Life from Model Lake : 1.232E+006  hours   (5.134E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0293          3.27         1000       
   Water     10.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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