ChemSpider 2D Image | 4-[6-(2-Bromo-4,5-dimethylphenoxy)hexyl]morpholine | C18H28BrNO2

4-[6-(2-Bromo-4,5-dimethylphenoxy)hexyl]morpholine

  • Molecular FormulaC18H28BrNO2
  • Average mass370.324 Da
  • Monoisotopic mass369.130341 Da
  • ChemSpider ID1420049

More details:

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

4-[6-(2-Brom-4,5-dimethylphenoxy)hexyl]morpholin [German] [ACD/IUPAC Name]
4-[6-(2-Bromo-4,5-dimethylphenoxy)hexyl]morpholine [ACD/IUPAC Name]
4-[6-(2-Bromo-4,5-diméthylphénoxy)hexyl]morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[6-(2-bromo-4,5-dimethylphenoxy)hexyl]- [ACD/Index Name]
664967-57-1 [RN]
AC1LYD3K
AGN-PC-0K9DYH
AKOS003595956
MCULE-5858345636
MolPort-002-817-208
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/13998240 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 462.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 233.2±28.7 °C
    Index of Refraction: 1.527
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 11.47
    ACD/KOC (pH 5.5): 52.35
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 506.15
    ACD/KOC (pH 7.4): 2309.39
    Polar Surface Area: 22 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 309.3±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-007  (Modified Grain method)
    Subcooled liquid VP: 6.17E-006 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):  1.324
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-009  atm-m3/mole
   Group Method:   7.22E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -7.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1495
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7735  (months      )
   Biowin4 (Primary Survey Model) :   2.8022  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3638
   Biowin6 (MITI Non-Linear Model):   0.1290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5765
 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):  0.000823 Pa (6.17E-006 mm Hg)
  Log Koa (Koawin est  ): 12.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00365 
       Octanol/air (Koa) model:  0.592 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.7671 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.033E+004
      Log Koc:  4.014 

 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 = 3.407 (BCF = 2551)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.561E+006  hours   (6.502E+004 days)
    Half-Life from Model Lake : 1.702E+007  hours   (7.093E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.00256         1.37         1000       
   Water     4.96            1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  30.4            1.3e+004     0          
     Persistence Time: 3.78e+003 hr

    Click to predict properties on the Chemicalize site


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