ChemSpider 2D Image | N-Propionyl-(4S)-Benzyl-2-Oxazolidinone | C13H15NO3

N-Propionyl-(4S)-Benzyl-2-Oxazolidinone

  • Molecular FormulaC13H15NO3
  • Average mass233.263 Da
  • Monoisotopic mass233.105194 Da
  • ChemSpider ID2015472

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-4-Benzyl-3-propanoyl-1,3-oxazolidin-2-on
(4S)-4-Benzyl-3-propanoyl-1,3-oxazolidin-2-one
(4S)-4-Benzyl-3-propionyl-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4S)-4-Benzyl-3-propionyl-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(4S)-4-Benzyl-3-propionyl-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
(S)-(+)-4-Benzyl-3-propionyl-2-oxazolidinone
(S)-4-Benzyl-3-propionyl-2-oxazolidinone
(S)-4-Benzyl-3-propionyloxazolidin-2-one
101711-78-8 [RN]
2-Oxazolidinone, 3-(1-oxopropyl)-4-(phenylmethyl)-, (4S)- [ACD/Index Name]
More...

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

458775_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00403113 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 396.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.7±19.3 °C
Index of Refraction: 1.556
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.13
ACD/KOC (pH 5.5): 195.31
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.13
ACD/KOC (pH 7.4): 195.31
Polar Surface Area: 47 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 193.4±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-007  (Modified Grain method)
    Subcooled liquid VP: 4.46E-006 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):  290
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60.807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -5.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8193
   Biowin2 (Non-Linear Model)     :   0.8882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6308  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4475  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0856
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3212
 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):  0.000595 Pa (4.46E-006 mm Hg)
  Log Koa (Koawin est  ): 8.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00504 
       Octanol/air (Koa) model:  4.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  0.00382 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1555 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1081
      Log Koc:  3.034 

 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 = 1.106 (BCF = 12.77)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.194E+004  hours   (1331 days)
    Half-Life from Model Lake : 3.485E+005  hours   (1.452E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.182           12.1         1000       
   Water     20.1            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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