ChemSpider 2D Image | MFCD01881597 | C10H11NO2

MFCD01881597

  • Molecular FormulaC10H11NO2
  • Average mass177.200 Da
  • Monoisotopic mass177.078979 Da
  • ChemSpider ID2015582

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4R,5S)-4-Methyl-5-phenyl-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(4R,5S)-4-Methyl-5-phenyl-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(4R,5S)-4-Méthyl-5-phényl-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
(4R,5S)-4-Methyl-5-phenyl-2-oxazolidinone
(4R,5S)-4-Methyl-5-phenyloxazolidin-2-one [ACD/Index Name]
(4S,5R)-(-)-4-Methyl-5-phenyl-1,3-oxazolidin-2-one [ACD/IUPAC Name]
1211705 [Beilstein]
2-Oxazolidinone, 4-methyl-5-phenyl-, (4R,5S)- [ACD/Index Name]
2-Oxazolidinone, 4-methyl-5-phenyl-, (4R-cis)- [ACD/Index Name]
77943-39-6 [RN]
More...

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

05339K0T1Y [DBID]
298891_ALDRICH [DBID]
68700_FLUKA [DBID]
UNII:05339K0T1Y [DBID]
UNII-05339K0T1Y [DBID]
ZINC00389617 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 395.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 193.2±22.3 °C
Index of Refraction: 1.527
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.17
ACD/KOC (pH 5.5): 298.92
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.17
ACD/KOC (pH 7.4): 298.92
Polar Surface Area: 38 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 156.5±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000345 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):  1367
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  901.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -6.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8708
   Biowin2 (Non-Linear Model)     :   0.9645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7829  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7906  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1857
   Biowin6 (MITI Non-Linear Model):   0.1950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5701
 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):  0.046 Pa (0.000345 mm Hg)
  Log Koa (Koawin est  ): 8.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-005 
       Octanol/air (Koa) model:  0.000116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00235 
       Mackay model           :  0.00519 
       Octanol/air (Koa) model:  0.00921 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2774 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  643.7
      Log Koc:  2.809 

 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 = 0.759 (BCF = 5.745)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.896E+005  hours   (7901 days)
    Half-Life from Model Lake : 2.069E+006  hours   (8.62E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.0743          9.77         1000       
   Water     24.6            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.0784          3.24e+003    0          
     Persistence Time: 665 hr

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