ChemSpider 2D Image | 4-(2-(p-Isobutylphenyl)propionyl)morpholine | C17H25NO2

4-(2-(p-Isobutylphenyl)propionyl)morpholine

  • Molecular FormulaC17H25NO2
  • Average mass275.386 Da
  • Monoisotopic mass275.188538 Da
  • ChemSpider ID2126408

More details:

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

1-Propanone, 2-[4-(2-methylpropyl)phenyl]-1-(4-morpholinyl)- [ACD/Index Name]
2-(4-Isobutylphenyl)-1-(4-morpholinyl)-1-propanon [German] [ACD/IUPAC Name]
2-(4-Isobutylphenyl)-1-(4-morpholinyl)-1-propanone [ACD/IUPAC Name]
2-(4-Isobutylphényl)-1-(4-morpholinyl)-1-propanone [French] [ACD/IUPAC Name]
2-[4-(2-methylpropyl)phenyl]-1-(morpholin-4-yl)propan-1-one
4-(2-(p-Isobutylphenyl)propionyl)morpholine
Morpholine, 4-(2-(p-isobutylphenyl)propionyl)-
110467-68-0 [RN]
2-(4-ISOBUTYLPHENYL)-1-MORPHOLINOPROPAN-1-ONE
2-[4-(2-methylpropyl)phenyl]-1-morpholin-4-ylpropan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0022999.P001 [DBID]
CBMicro_022746 [DBID]
MLS000061008 [DBID]
SMR000069773 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 428.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.8±28.7 °C
    Index of Refraction: 1.524
    Molar Refractivity: 80.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 363.93
    ACD/KOC (pH 5.5): 2370.20
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 363.93
    ACD/KOC (pH 7.4): 2370.20
    Polar Surface Area: 30 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 39.3±3.0 dyne/cm
    Molar Volume: 264.0±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-006  (Modified Grain method)
    Subcooled liquid VP: 2.82E-005 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):  31.45
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.950E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5886
   Biowin2 (Non-Linear Model)     :   0.3809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0178
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4585
 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):  0.00376 Pa (2.82E-005 mm Hg)
  Log Koa (Koawin est  ): 11.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000798 
       Octanol/air (Koa) model:  0.0933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.028 
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5068 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.044 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2460
      Log Koc:  3.391 

 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 = 1.765 (BCF = 58.15)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.525E+006  hours   (3.969E+005 days)
    Half-Life from Model Lake : 1.039E+008  hours   (4.33E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.000791        3.8          1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.439           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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