ChemSpider 2D Image | 3-Azetidinone | C3H5NO

3-Azetidinone

  • Molecular FormulaC3H5NO
  • Average mass71.078 Da
  • Monoisotopic mass71.037117 Da
  • ChemSpider ID1247448

More details:

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

3-Azetidinon [German] [ACD/IUPAC Name]
3-Azetidinone [ACD/Index Name] [ACD/IUPAC Name]
3-Azétidinone [French] [ACD/IUPAC Name]
54044-11-0 [RN]
azetidin-3-one
[17557-84-5] [RN]
[54044-11-0] [RN]
174-78-7 [RN]
17557-84-5 [RN]
1-Hydroxy-1-cyclopropanecarboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 139.7±33.0 °C at 760 mmHg
    Vapour Pressure: 6.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.7±3.0 kJ/mol
    Flash Point: 76.8±25.5 °C
    Index of Refraction: 1.458
    Molar Refractivity: 17.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.47
    ACD/LogD (pH 5.5): -1.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.13
    ACD/LogD (pH 7.4): -1.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.23
    Polar Surface Area: 29 Å2
    Polarizability: 6.9±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 63.5±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.340E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -4.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8744
   Biowin2 (Non-Linear Model)     :   0.9344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0441  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6912
   Biowin6 (MITI Non-Linear Model):   0.8169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3815
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  699 Pa (5.24 mm Hg)
  Log Koa (Koawin est  ): 3.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-009 
       Octanol/air (Koa) model:  2.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-007 
       Mackay model           :  3.44E-007 
       Octanol/air (Koa) model:  1.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6482 E-12 cm3/molecule-sec
      Half-Life =     0.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.49E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.514
      Log Koc:  0.400 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      334.4  hours   (13.93 days)
    Half-Life from Model Lake :       3719  hours   (154.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             13.8         1000       
   Water     47.4            360          1000       
   Soil      50.8            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 345 hr

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