ChemSpider 2D Image | 3-[2-(4-chlorophenyl)-2-oxoethylidene]morpholin-2-one | C12H10ClNO3

3-[2-(4-chlorophenyl)-2-oxoethylidene]morpholin-2-one

  • Molecular FormulaC12H10ClNO3
  • Average mass251.666 Da
  • Monoisotopic mass251.034927 Da
  • ChemSpider ID1477812

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-[2-(4-Chlorophenyl)-2-oxoethylidene]-2-morpholinone [ACD/IUPAC Name]
(3Z)-3-[2-(4-Chlorophényl)-2-oxoéthylidène]-2-morpholinone [French] [ACD/IUPAC Name]
(3Z)-3-[2-(4-Chlorophenyl)-2-oxoethylidene]morpholin-2-one
(3Z)-3-[2-(4-Chlorphenyl)-2-oxoethyliden]-2-morpholinon [German] [ACD/IUPAC Name]
2-Morpholinone, 3-[2-(4-chlorophenyl)-2-oxoethylidene]-, (3Z)- [ACD/Index Name]
3-[2-(4-chlorophenyl)-2-oxoethylidene]morpholin-2-one
3-[2-(4-Chloro-phenyl)-2-oxo-ethylidene]-morpholin-2-one
69231-33-0 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 457.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 230.4±28.7 °C
    Index of Refraction: 1.639
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.62
    ACD/KOC (pH 5.5): 148.95
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.62
    ACD/KOC (pH 7.4): 148.95
    Polar Surface Area: 55 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 178.6±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-007  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  2.287e+005
       log Kow used: 0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1477e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.909E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -9.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7802
   Biowin2 (Non-Linear Model)     :   0.8962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5429
   Biowin6 (MITI Non-Linear Model):   0.2725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3042
 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):  0.000757 Pa (5.68E-006 mm Hg)
  Log Koa (Koawin est  ): 9.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00396 
       Octanol/air (Koa) model:  0.000263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.241 
       Octanol/air (Koa) model:  0.0206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1597 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.5
      Log Koc:  2.160 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.886E+007  hours   (1.619E+006 days)
    Half-Life from Model Lake :  4.24E+008  hours   (1.766E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000389        3.03         1000       
   Water     45.8            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr

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