ChemSpider 2D Image | 1-(4-Chlorophenyl)-2-morpholinoethanone | C12H14ClNO2

1-(4-Chlorophenyl)-2-morpholinoethanone

  • Molecular FormulaC12H14ClNO2
  • Average mass239.698 Da
  • Monoisotopic mass239.071304 Da
  • ChemSpider ID2293729

More details:

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

1-(4-Chlorophenyl)-2-(4-morpholinyl)ethanone [ACD/IUPAC Name]
1-(4-Chlorophényl)-2-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)-2-morpholinoethanone
1-(4-Chlorphenyl)-2-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
20099-95-0 [RN]
Ethanone, 1-(4-chlorophenyl)-2-(4-morpholinyl)- [ACD/Index Name]
[20099-95-0] [RN]
1-(4-CHLOROPHENYL)-2-(MORPHOLIN-4-YL)ETHAN-1-ONE
1-(4-CHLOROPHENYL)-2-(MORPHOLIN-4-YL)ETHANONE
1-(4-chlorophenyl)-2-morpholin-4-ylethan-1-one
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 375.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.6±25.1 °C
    Index of Refraction: 1.549
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.14
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 21.52
    ACD/KOC (pH 5.5): 305.95
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.32
    ACD/KOC (pH 7.4): 331.48
    Polar Surface Area: 30 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 197.5±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000317 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):  6560
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2493e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.447E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -7.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0948
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1769  (months      )
   Biowin4 (Primary Survey Model) :   3.0166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2008
   Biowin6 (MITI Non-Linear Model):   0.0536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1260
 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):  0.0423 Pa (0.000317 mm Hg)
  Log Koa (Koawin est  ): 9.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E-005 
       Octanol/air (Koa) model:  0.000968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00256 
       Mackay model           :  0.00565 
       Octanol/air (Koa) model:  0.0719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5840 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0041 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.75
      Log Koc:  1.862 

 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 = -0.078 (BCF = 0.836)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.839E+006  hours   (7.661E+004 days)
    Half-Life from Model Lake : 2.006E+007  hours   (8.358E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.00358         1.73         1000       
   Water     25.7            1.44e+003    1000       
   Soil      74.2            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement