ChemSpider 2D Image | 3-(2-Hydroxyethyl)-2-oxazolidinone | C5H9NO3

3-(2-Hydroxyethyl)-2-oxazolidinone

  • Molecular FormulaC5H9NO3
  • Average mass131.130 Da
  • Monoisotopic mass131.058243 Da
  • ChemSpider ID69338

More details:

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

2-Oxazolidinone, 3-(2-hydroxyethyl)- [ACD/Index Name]
3-(2-Hydroxyethyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
3-(2-Hydroxyethyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
3-(2-Hydroxyéthyl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
3-(2-Hydroxyethyl)-2-oxazolidinone
3-(2-Hydroxyethyl)oxazolidin-2-one
3356-88-5 [RN]
T5NVOTJ A2Q [WLN]
[3356-88-5] [RN]
3 - (2 - Hydroxyethyl) - 2 - oxazolidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C1Y9T3V4P4 [DBID]
AI3-34576 [DBID]
AIDS124986 [DBID]
AIDS-124986 [DBID]
BRN 0115749 [DBID]
NSC 57598 [DBID]
NSC57598 [DBID]
UNII:C1Y9T3V4P4 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 379.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±6.0 kJ/mol
    Flash Point: 183.4±23.2 °C
    Index of Refraction: 1.498
    Molar Refractivity: 30.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.01
    ACD/LogD (pH 5.5): -0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.22
    ACD/LogD (pH 7.4): -0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.22
    Polar Surface Area: 50 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 102.4±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000161  (Modified Grain method)
    Subcooled liquid VP: 0.000353 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):  3.755e+005
       log Kow used: -0.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.398E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -9.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9234
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0226  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5780
   Biowin6 (MITI Non-Linear Model):   0.8168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7808
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0471 Pa (0.000353 mm Hg)
  Log Koa (Koawin est  ): 9.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-005 
       Octanol/air (Koa) model:  0.000281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00507 
       Octanol/air (Koa) model:  0.022 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5205 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.38
      Log Koc:  0.140 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.643E+008  hours   (6.847E+006 days)
    Half-Life from Model Lake : 1.793E+009  hours   (7.469E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.63e-005       10.5         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

    Click to predict properties on the Chemicalize site


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