ChemSpider 2D Image | (S)-3-(Benzyloxycarbonyl)-4-isopropyl-2,5-oxazolidinedione | C14H15NO5

(S)-3-(Benzyloxycarbonyl)-4-isopropyl-2,5-oxazolidinedione

  • Molecular FormulaC14H15NO5
  • Average mass277.273 Da
  • Monoisotopic mass277.095032 Da
  • ChemSpider ID9240881

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-Isopropyl-2,5-dioxo-1,3-oxazolidine-3-carboxylate de benzyle [French] [ACD/IUPAC Name]
(S)-3-(Benzyloxycarbonyl)-4-isopropyl-2,5-oxazolidinedione
158257-41-1 [RN]
3-Oxazolidinecarboxylic acid, 4-(1-methylethyl)-2,5-dioxo-, phenylmethyl ester, (4S)- [ACD/Index Name]
benzyl (4S)-2,5-dioxo-4-(propan-2-yl)-1,3-oxazolidine-3-carboxylate
Benzyl (4S)-4-isopropyl-2,5-dioxo-1,3-oxazolidine-3-carboxylate [ACD/IUPAC Name]
Benzyl-(4S)-4-isopropyl-2,5-dioxo-1,3-oxazolidin-3-carboxylat [German] [ACD/IUPAC Name]
Phenylmethyl (4S)-4-(1-methylethyl)-2,5-dioxo-3-oxazolidinecarboxylate
(S)-4-(1-Methylethyl)-2,5-dioxo-3-oxazolidinecarboxylic acid
(S)-Benzyl 4-isopropyl-2,5-dioxooxazolidine-3-carb
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 368.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 176.4±25.9 °C
Index of Refraction: 1.553
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.61
ACD/KOC (pH 5.5): 314.02
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.61
ACD/KOC (pH 7.4): 314.02
Polar Surface Area: 73 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 214.2±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-006  (Modified Grain method)
    Subcooled liquid VP: 3.85E-005 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):  19.85
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.069E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -4.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7436
   Biowin2 (Non-Linear Model)     :   0.7048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1648
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2842
 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):  0.00513 Pa (3.85E-005 mm Hg)
  Log Koa (Koawin est  ): 8.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000584 
       Octanol/air (Koa) model:  3.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0207 
       Mackay model           :  0.0447 
       Octanol/air (Koa) model:  0.00313 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2997 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0327 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  200.6
      Log Koc:  2.302 

 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 = 1.935 (BCF = 86.1)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2427  hours   (101.1 days)
    Half-Life from Model Lake : 2.661E+004  hours   (1109 days)

 Removal In Wastewater Treatment:
    Total removal:              11.36  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.16  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.442           14           1000       
   Water     17.2            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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