ChemSpider 2D Image | (4-Bromophenyl)(2,6-dimethyl-4-morpholinyl)methanone | C13H16BrNO2

(4-Bromophenyl)(2,6-dimethyl-4-morpholinyl)methanone

  • Molecular FormulaC13H16BrNO2
  • Average mass298.176 Da
  • Monoisotopic mass297.036438 Da
  • ChemSpider ID2127576

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

(4-Bromophenyl)(2,6-dimethyl-4-morpholinyl)methanone [ACD/IUPAC Name]
(4-Bromophényl)(2,6-diméthyl-4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
(4-Bromo-phenyl)-(2,6-dimethyl-morpholin-4-yl)-methanone
(4-Bromphenyl)(2,6-dimethyl-4-morpholinyl)methanon [German] [ACD/IUPAC Name]
Methanone, (4-bromophenyl)(2,6-dimethyl-4-morpholinyl)- [ACD/Index Name]
(4-bromophenyl)(2,6-dimethylmorpholin-4-yl)methanone
(4-bromophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
2,6-dimethylmorpholin-4-yl 4-bromophenyl ketone
349125-22-0 [RN]
4-(4-bromobenzoyl)-2,6-dimethylmorpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00626299 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 402.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 197.4±27.3 °C
    Index of Refraction: 1.547
    Molar Refractivity: 70.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 55.16
    ACD/KOC (pH 5.5): 614.13
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 55.16
    ACD/KOC (pH 7.4): 614.13
    Polar Surface Area: 30 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 221.7±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-006  (Modified Grain method)
    Subcooled liquid VP: 4.5E-005 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):  216.1
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  656.49 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.444E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -8.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3580
   Biowin2 (Non-Linear Model)     :   0.0255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3413  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2180
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6910
 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):  0.006 Pa (4.5E-005 mm Hg)
  Log Koa (Koawin est  ): 10.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0005 
       Octanol/air (Koa) model:  0.0137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9854 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.9
      Log Koc:  2.196 

 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 = 0.891 (BCF = 7.788)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.967E+007  hours   (8.196E+005 days)
    Half-Life from Model Lake : 2.146E+008  hours   (8.941E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.00049         4.67         1000       
   Water     21.8            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.0917          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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