ChemSpider 2D Image | 3-(2-Oxo-2-phenyl-ethyl)-3H-benzooxazol-2-one | C15H11NO3

3-(2-Oxo-2-phenyl-ethyl)-3H-benzooxazol-2-one

  • Molecular FormulaC15H11NO3
  • Average mass253.253 Da
  • Monoisotopic mass253.073898 Da
  • ChemSpider ID628971

More details:

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

2(3H)-Benzoxazolone, 3-(2-oxo-2-phenylethyl)- [ACD/Index Name]
3-(2-Oxo-2-phenylethyl)-1,3-benzoxazol-2(3H)-on [German] [ACD/IUPAC Name]
3-(2-Oxo-2-phenylethyl)-1,3-benzoxazol-2(3H)-one [ACD/IUPAC Name]
3-(2-Oxo-2-phényléthyl)-1,3-benzoxazol-2(3H)-one [French] [ACD/IUPAC Name]
3-(2-oxo-2-phenylethyl)-2,3-dihydro-1,3-benzoxazol-2-one
3-(2-Oxo-2-phenyl-ethyl)-3H-benzooxazol-2-one
120007-45-6 [RN]
3-phenacyl-1,3-benzoxazol-2-one
3-phenacylbenzoxazolinone
AC1LEZKY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-204/31684044 [DBID]
BAS 00096972 [DBID]
Maybridge3_007182 [DBID]
MLS000096496 [DBID]
SMR000062343 [DBID]
ZINC00122087 [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: 425.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 211.0±29.3 °C
    Index of Refraction: 1.627
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 62.12
    ACD/KOC (pH 5.5): 668.66
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.12
    ACD/KOC (pH 7.4): 668.66
    Polar Surface Area: 47 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 194.1±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-007  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  34.89
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -7.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8414
   Biowin2 (Non-Linear Model)     :   0.8542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1563
   Biowin6 (MITI Non-Linear Model):   0.1169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1705
 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):  0.000453 Pa (3.4E-006 mm Hg)
  Log Koa (Koawin est  ): 10.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.00585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.193 
       Mackay model           :  0.346 
       Octanol/air (Koa) model:  0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1513 E-12 cm3/molecule-sec
      Half-Life =     0.662 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.27 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.71
      Log Koc:  1.393 

 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 = 0.996 (BCF = 9.919)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.659E+005  hours   (1.941E+004 days)
    Half-Life from Model Lake : 5.082E+006  hours   (2.118E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.0186          15.9         1000       
   Water     12.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.539           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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