ChemSpider 2D Image | oxazolidinone | C3H5NO2

oxazolidinone

  • Molecular FormulaC3H5NO2
  • Average mass87.077 Da
  • Monoisotopic mass87.032028 Da
  • ChemSpider ID66579

More details:

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

1,3-Oxazolidin-2-on [German] [ACD/IUPAC Name]
1,3-Oxazolidin-2-one [ACD/IUPAC Name]
1,3-Oxazolidin-2-one [French] [ACD/IUPAC Name]
207-840-9 [EINECS]
2-Oxazolidinone [ACD/Index Name]
2-oxazolidone
497-25-6 [RN]
MFCD00005268 [MDL number]
oxazolidin-2-one
oxazolidinone [Wiki]
More...

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

75793_FLUKA [DBID]
AI3-38980 [DBID]
BRN 0106251 [DBID]
C06695 [DBID]
CCRIS 4693 [DBID]
NSC 35382 [DBID]
NSC35382 [DBID]
NSC38240 [DBID]
O9409_ALDRICH [DBID]
ZINC04658602 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 171.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.4±6.0 kJ/mol
Flash Point: 57.2±22.6 °C
Index of Refraction: 1.548
Molar Refractivity: 19.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.99
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 42 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 60.2±7.0 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) =  -0.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.224  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.721e+005
       log Kow used: -0.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8219e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.16  (KowWin est)
  Log Kaw used:  -5.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7856
   Biowin2 (Non-Linear Model)     :   0.9417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9157  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4491
   Biowin6 (MITI Non-Linear Model):   0.7117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 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):  27.5 Pa (0.206 mm Hg)
  Log Koa (Koawin est  ): 5.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-007 
       Octanol/air (Koa) model:  1.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.95E-006 
       Mackay model           :  8.74E-006 
       Octanol/air (Koa) model:  8.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7435 E-12 cm3/molecule-sec
      Half-Life =     0.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.31
      Log Koc:  1.013 

 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: -0.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.427E+004  hours   (594.4 days)
    Half-Life from Model Lake : 1.557E+005  hours   (6488 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       0.664           21.9         1000       
   Water     41              360          1000       
   Soil      58.3            720          1000       
   Sediment  0.0755          3.24e+003    0          
     Persistence Time: 491 hr

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