ChemSpider 2D Image | 1-[(6-Bromo-2-naphthyl)oxy]-3-(4-morpholinyl)-2-propanol | C17H20BrNO3

1-[(6-Bromo-2-naphthyl)oxy]-3-(4-morpholinyl)-2-propanol

  • Molecular FormulaC17H20BrNO3
  • Average mass366.250 Da
  • Monoisotopic mass365.062653 Da
  • ChemSpider ID2224044

More details:

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

1-(6-Bromo-naphthalen-2-yloxy)-3-morpholin-4-yl-propan-2-ol
1-[(6-Brom-2-naphthyl)oxy]-3-(4-morpholinyl)-2-propanol [German] [ACD/IUPAC Name]
1-[(6-Bromo-2-naphthyl)oxy]-3-(4-morpholinyl)-2-propanol [ACD/IUPAC Name]
1-[(6-Bromo-2-naphthyl)oxy]-3-(morpholin-4-yl)propan-2-ol
1-[(6-Bromo-2-naphtyl)oxy]-3-(4-morpholinyl)-2-propanol [French] [ACD/IUPAC Name]
4-Morpholineethanol, α-[[(6-bromo-2-naphthalenyl)oxy]methyl]- [ACD/Index Name]
1-((6-bromonaphthalen-2-yl)oxy)-3-morpholinopropan-2-ol
3-(6-bromo(2-naphthyloxy))-1-morpholin-4-ylpropan-2-ol
700861-41-2 [RN]

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

BAS 09621114 [DBID]
MLS000529041 [DBID]
SMR000121516 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 533.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 276.6±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 23.08
ACD/KOC (pH 5.5): 183.82
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 165.04
ACD/KOC (pH 7.4): 1314.66
Polar Surface Area: 42 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 259.2±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-010  (Modified Grain method)
    Subcooled liquid VP: 5.71E-009 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):  445.8
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3676.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-015  atm-m3/mole
   Group Method:   2.94E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -12.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2009
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0922  (months      )
   Biowin4 (Primary Survey Model) :   3.0746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2387
   Biowin6 (MITI Non-Linear Model):   0.0607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3517
 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):  7.61E-007 Pa (5.71E-009 mm Hg)
  Log Koa (Koawin est  ): 15.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94 
       Octanol/air (Koa) model:  556 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.2617 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.6
      Log Koc:  2.515 

 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 = 3.165)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.811E+012  hours   (1.588E+011 days)
    Half-Life from Model Lake : 4.158E+013  hours   (1.732E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       3.43e-007       1.3          1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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