ChemSpider 2D Image | 3-Phenyl-5-phenoxymethyl-2-oxazolidone | C16H15NO3

3-Phenyl-5-phenoxymethyl-2-oxazolidone

  • Molecular FormulaC16H15NO3
  • Average mass269.295 Da
  • Monoisotopic mass269.105194 Da
  • ChemSpider ID120695

More details:

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

1226-26-2 [RN]
2-Oxazolidinone, 5-(phenoxymethyl)-3-phenyl- [ACD/Index Name]
3-Phenyl-5-phenoxymethyl-2-oxazolidinone
3-Phenyl-5-phenoxymethyl-2-oxazolidone
5-(Phenoxymethyl)-3-phenyl-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
5-(Phenoxymethyl)-3-phenyl-1,3-oxazolidin-2-one [ACD/IUPAC Name]
5-(Phénoxyméthyl)-3-phényl-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
5-Phenoxymethyl-3-phenyl-2-oxazolidone
2-Oxazolidinone,5-(phenoxymethyl)-3-phenyl-
3-phenyl-5-(phenoxymethyl)-1,3-oxazolidin-2-one
More...

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

AE-641/02305004 [DBID]
Enamine_001374 [DBID]
EU-0042601 [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: 400.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.2±20.1 °C
Index of Refraction: 1.590
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.52
ACD/KOC (pH 5.5): 1253.91
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.52
ACD/KOC (pH 7.4): 1253.91
Polar Surface Area: 39 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 221.0±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-007  (Modified Grain method)
    Subcooled liquid VP: 3.44E-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):  6.49
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.009E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0870
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5432  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2265
   Biowin6 (MITI Non-Linear Model):   0.1456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4416
 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):  0.000459 Pa (3.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00654 
       Octanol/air (Koa) model:  0.0582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.191 
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  0.823 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4591 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1902
      Log Koc:  3.279 

 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 = 2.414 (BCF = 259.3)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.503E+005  hours   (3.543E+004 days)
    Half-Life from Model Lake : 9.276E+006  hours   (3.865E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00988         4.63         1000       
   Water     11.2            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  2.9             8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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