ChemSpider 2D Image | 4-(bromoacetyl)morpholine | C6H10BrNO2

4-(bromoacetyl)morpholine

  • Molecular FormulaC6H10BrNO2
  • Average mass208.053 Da
  • Monoisotopic mass206.989487 Da
  • ChemSpider ID10501214

More details:

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

2-Brom-1-(4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-Bromo-1-(4-morpholinyl)ethanone [ACD/IUPAC Name]
2-Bromo-1-(4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
2-bromo-1-(morpholin-4-yl)ethanone
4-(bromoacetyl)morpholine
40299-87-4 [RN]
Ethanone, 2-bromo-1-(4-morpholinyl)- [ACD/Index Name]
[40299-87-4] [RN]
2-bromo-1-(4-morpholinyl)-1-ethanone
2-Bromo-1-(morpholin-4-yl)ethan-1-one
More...

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

MFCD06800306 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 308.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 140.3±26.5 °C
    Index of Refraction: 1.522
    Molar Refractivity: 40.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.37
    ACD/LogD (pH 5.5): 0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.39
    ACD/LogD (pH 7.4): 0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.39
    Polar Surface Area: 30 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 133.0±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00285  (Modified Grain method)
    Subcooled liquid VP: 0.00677 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):  5.916e+004
       log Kow used: -0.20 (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:
       Haloacetamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -8.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4651
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7786  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4463
   Biowin6 (MITI Non-Linear Model):   0.1321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0840
 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):  0.903 Pa (0.00677 mm Hg)
  Log Koa (Koawin est  ): 8.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E-006 
       Octanol/air (Koa) model:  8.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00012 
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  0.00706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0175 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000193 (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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.982E+007  hours   (8.26E+005 days)
    Half-Life from Model Lake : 2.163E+008  hours   (9.011E+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       0.000593        4.58         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


    Advertisement