ChemSpider 2D Image | 4-(2-(4-bromophenoxy)ethyl)morpholine | C12H16BrNO2

4-(2-(4-bromophenoxy)ethyl)morpholine

  • Molecular FormulaC12H16BrNO2
  • Average mass286.165 Da
  • Monoisotopic mass285.036438 Da
  • ChemSpider ID1548193

More details:

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

4-(2-(4-bromophenoxy)ethyl)morpholine
4-[2-(4-Bromophenoxy)ethyl]morpholine [ACD/IUPAC Name]
4-[2-(4-Bromophénoxy)éthyl]morpholine [French] [ACD/IUPAC Name]
4-[2-(4-Bromphenoxy)ethyl]morpholin [German] [ACD/IUPAC Name]
836-59-9 [RN]
Morpholine, 4-[2-(4-bromophenoxy)ethyl]- [ACD/Index Name]
[836-59-9] [RN]
1051893-74-3 [RN]
1-bromo-4-(2-morpholinoethoxy)benzene
352-34-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 374.2±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: 180.1±25.1 °C
    Index of Refraction: 1.548
    Molar Refractivity: 66.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 7.00
    ACD/KOC (pH 5.5): 77.41
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 51.76
    ACD/KOC (pH 7.4): 572.68
    Polar Surface Area: 22 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 210.7±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000293 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):  1718
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5699.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-010  atm-m3/mole
   Group Method:   1.58E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.994E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -7.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0803
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1092  (months      )
   Biowin4 (Primary Survey Model) :   3.0607  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3500
   Biowin6 (MITI Non-Linear Model):   0.1719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1278
 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):  0.0391 Pa (0.000293 mm Hg)
  Log Koa (Koawin est  ): 9.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-005 
       Octanol/air (Koa) model:  0.00195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00277 
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  0.135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.3919 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.5
      Log Koc:  2.514 

 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 = 1.051 (BCF = 11.25)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.269E+006  hours   (2.612E+005 days)
    Half-Life from Model Lake : 6.838E+007  hours   (2.849E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.000983        1.39         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

    Click to predict properties on the Chemicalize site


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