ChemSpider 2D Image | 4-(4-tert-butylphenoxy)-1-(morpholin-4-yl)butan-1-one | C18H27NO3

4-(4-tert-butylphenoxy)-1-(morpholin-4-yl)butan-1-one

  • Molecular FormulaC18H27NO3
  • Average mass305.412 Da
  • Monoisotopic mass305.199097 Da
  • ChemSpider ID1275159

More details:






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

1-Butanone, 4-[4-(1,1-dimethylethyl)phenoxy]-1-(4-morpholinyl)- [ACD/Index Name]
4-(4-tert-butylphenoxy)-1-(morpholin-4-yl)butan-1-one
4-(4-tert-Butyl-phenoxy)-1-morpholin-4-yl-butan-1-one
4-[4-(2-Methyl-2-propanyl)phenoxy]-1-(4-morpholinyl)-1-butanon [German] [ACD/IUPAC Name]
4-[4-(2-Methyl-2-propanyl)phenoxy]-1-(4-morpholinyl)-1-butanone [ACD/IUPAC Name]
4-[4-(2-Méthyl-2-propanyl)phénoxy]-1-(4-morpholinyl)-1-butanone [French] [ACD/IUPAC Name]
4-(4-(tert-butyl)phenoxy)-1-morpholinobutan-1-one
4-[4-(4-tert-butylphenoxy)butanoyl]morpholine
4-[4-(tert-butyl)phenoxy]-1-morpholin-4-ylbutan-1-one

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

BAS 03311500 [DBID]
ZINC01773853 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 474.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.5±28.7 °C
Index of Refraction: 1.514
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 291.77
ACD/KOC (pH 5.5): 2023.38
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 291.77
ACD/KOC (pH 7.4): 2023.38
Polar Surface Area: 39 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 287.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-007  (Modified Grain method)
    Subcooled liquid VP: 6.6E-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):  18.72
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.277E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -9.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4129
   Biowin2 (Non-Linear Model)     :   0.1764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1911  (months      )
   Biowin4 (Primary Survey Model) :   3.5265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4557
   Biowin6 (MITI Non-Linear Model):   0.2655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1678
 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):  0.00088 Pa (6.6E-006 mm Hg)
  Log Koa (Koawin est  ): 12.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00341 
       Octanol/air (Koa) model:  1.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7394 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1664
      Log Koc:  3.221 

 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 = 1.811 (BCF = 64.74)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+008  hours   (5.864E+006 days)
    Half-Life from Model Lake : 1.535E+009  hours   (6.397E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       4.11e-005       2.5          1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.459           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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