ChemSpider 2D Image | 2-Chloro-6-morpholino-4H-pyran-4-one | C9H10ClNO3

2-Chloro-6-morpholino-4H-pyran-4-one

  • Molecular FormulaC9H10ClNO3
  • Average mass215.634 Da
  • Monoisotopic mass215.034927 Da
  • ChemSpider ID5037516

More details:

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

119671-47-5 [RN]
2-Chlor-6-(4-morpholinyl)-4H-pyran-4-on [German] [ACD/IUPAC Name]
2-Chloro-6-(4-morpholinyl)-4H-pyran-4-one [ACD/IUPAC Name]
2-Chloro-6-(4-morpholinyl)-4H-pyran-4-one [French] [ACD/IUPAC Name]
2-Chloro-6-morpholino-4H-pyran-4-one
4H-Pyran-4-one, 2-chloro-6-(4-morpholinyl)- [ACD/Index Name]
102601-58-1 [RN]
2-(4-Allylpiperazin-1-yl)ethanol
2-(4-prop-2-enyl-1-piperazinyl)ethanol
2-CHLORO-6-(MORPHOLIN-4-YL)-4H-PYRAN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio800_comp8 [DBID]
nchembio800-comp8 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 373.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.5±27.9 °C
    Index of Refraction: 1.580
    Molar Refractivity: 51.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.48
    ACD/BCF (pH 5.5): 1.36
    ACD/KOC (pH 5.5): 43.35
    ACD/LogD (pH 7.4): 0.48
    ACD/BCF (pH 7.4): 1.36
    ACD/KOC (pH 7.4): 43.35
    Polar Surface Area: 39 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 50.1±5.0 dyne/cm
    Molar Volume: 154.2±5.0 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) =  -0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000155  (Modified Grain method)
    Subcooled liquid VP: 0.00085 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):  9.668e+005
       log Kow used: -0.49 (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
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.549E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (KowWin est)
  Log Kaw used:  -7.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3597
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1063  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1988
   Biowin6 (MITI Non-Linear Model):   0.0278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7869
 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):  0.113 Pa (0.00085 mm Hg)
  Log Koa (Koawin est  ): 7.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-005 
       Octanol/air (Koa) model:  5.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000955 
       Mackay model           :  0.00211 
       Octanol/air (Koa) model:  0.000452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.4552 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.200025 E-17 cm3/molecule-sec
      Half-Life =     5.729 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.499E+006  hours   (1.041E+005 days)
    Half-Life from Model Lake : 2.727E+007  hours   (1.136E+006 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       0.00464         1.53         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 952 hr

    Click to predict properties on the Chemicalize site


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