ChemSpider 2D Image | 3-Phenyl-1,3-oxazetidin-2-one | C8H7NO2

3-Phenyl-1,3-oxazetidin-2-one

  • Molecular FormulaC8H7NO2
  • Average mass149.147 Da
  • Monoisotopic mass149.047684 Da
  • ChemSpider ID77220

More details:

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

1,3-Oxazetidin-2-one, 3-phenyl- [ACD/Index Name]
3-Phenyl-1,3-oxazetidin-2-on [German] [ACD/IUPAC Name]
3-Phenyl-1,3-oxazetidin-2-one [ACD/IUPAC Name]
3-Phényl-1,3-oxazétidin-2-one [French] [ACD/IUPAC Name]
1,3-OXAZETIDIN-2-ONE,3-PHENYL-
16877-22-8 [RN]
17199-43-8 [RN]
2-oxo-3-phenyl-1,3-oxazetidine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 207.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 79.5±22.6 °C
Index of Refraction: 1.601
Molar Refractivity: 39.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.53
ACD/KOC (pH 5.5): 133.39
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.53
ACD/KOC (pH 7.4): 133.39
Polar Surface Area: 30 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 113.8±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00131  (Modified Grain method)
    Subcooled liquid VP: 0.00309 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):  627.1
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1166.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.100E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -3.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8842
   Biowin2 (Non-Linear Model)     :   0.9759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8449  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2858
   Biowin6 (MITI Non-Linear Model):   0.3719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4571
 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):  0.412 Pa (0.00309 mm Hg)
  Log Koa (Koawin est  ): 6.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28E-006 
       Octanol/air (Koa) model:  5.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000263 
       Mackay model           :  0.000582 
       Octanol/air (Koa) model:  4.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8312 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.01
      Log Koc:  1.556 

 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 = 1.181 (BCF = 15.18)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      242.8  hours   (10.12 days)
    Half-Life from Model Lake :       2751  hours   (114.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             11.8         1000       
   Water     27.6            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.175           3.24e+003    0          
     Persistence Time: 445 hr

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