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Search term: MF = 'C_{18}H_{20}BrNO_{3}'
ChemSpider 2D Image | 2-[(1-Bromo-2-naphthyl)oxy]-1-(2,6-dimethyl-4-morpholinyl)ethanone | C18H20BrNO3

2-[(1-Bromo-2-naphthyl)oxy]-1-(2,6-dimethyl-4-morpholinyl)ethanone

  • Molecular FormulaC18H20BrNO3
  • Average mass378.260 Da
  • Monoisotopic mass377.062653 Da
  • ChemSpider ID2234316

More details:

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

2-[(1-Brom-2-naphthyl)oxy]-1-(2,6-dimethyl-4-morpholinyl)ethanon [German] [ACD/IUPAC Name]
2-[(1-Bromo-2-naphthyl)oxy]-1-(2,6-dimethyl-4-morpholinyl)ethanone [ACD/IUPAC Name]
2-[(1-Bromo-2-naphthyl)oxy]-1-(2,6-dimethylmorpholin-4-yl)ethanone
2-[(1-Bromo-2-naphtyl)oxy]-1-(2,6-diméthyl-4-morpholinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[(1-bromo-2-naphthalenyl)oxy]-1-(2,6-dimethyl-4-morpholinyl)- [ACD/Index Name]
2-(1-bromonaphthalen-2-yl)oxy-1-(2,6-dimethylmorpholin-4-yl)ethanone
2-(1-Bromo-naphthalen-2-yloxy)-1-(2,6-dimethyl-morpholin-4-yl)-ethanone
2-[(1-bromonaphthalen-2-yl)oxy]-1-(2,6-dimethylmorpholin-4-yl)ethanone
4-{[(1-bromo-2-naphthyl)oxy]acetyl}-2,6-dimethylmorpholine
712338-03-9 [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: 535.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.4±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 376.77
    ACD/KOC (pH 5.5): 2429.73
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 376.77
    ACD/KOC (pH 7.4): 2429.73
    Polar Surface Area: 39 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 278.5±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-007 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):  6.71
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.819E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -10.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4518
   Biowin2 (Non-Linear Model)     :   0.0738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1062  (months      )
   Biowin4 (Primary Survey Model) :   3.4213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2408
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6779
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 13.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4779 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.484 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3369
      Log Koc:  3.527 

 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 = 1.819 (BCF = 65.84)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.467E+009  hours   (6.114E+007 days)
    Half-Life from Model Lake : 1.601E+010  hours   (6.67E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       2.37e-005       2.97         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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