ChemSpider 2D Image | 2-(2-sec-Butylphenoxy)-N-[3-(4-morpholinylcarbonyl)phenyl]acetamide | C23H28N2O4

2-(2-sec-Butylphenoxy)-N-[3-(4-morpholinylcarbonyl)phenyl]acetamide

  • Molecular FormulaC23H28N2O4
  • Average mass396.479 Da
  • Monoisotopic mass396.204895 Da
  • ChemSpider ID20710950

More details:

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

2-(2-sec-Butylphenoxy)-N-[3-(4-morpholinylcarbonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(2-sec-Butylphenoxy)-N-[3-(4-morpholinylcarbonyl)phenyl]acetamide [ACD/IUPAC Name]
2-(2-sec-Butylphénoxy)-N-[3-(4-morpholinylcarbonyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2-(1-methylpropyl)phenoxy]-N-[3-(4-morpholinylcarbonyl)phenyl]- [ACD/Index Name]
2-(2-butan-2-ylphenoxy)-N-[3-(morpholine-4-carbonyl)phenyl]acetamide
2-(2-sec-butylphenoxy)-N-[3-(morpholin-4-ylcarbonyl)phenyl]acetamide
2-(2-sec-Butyl-phenoxy)-N-[3-(morpholine-4-carbonyl)-phenyl]-acetamide
2-[2-(butan-2-yl)phenoxy]-N-[3-(morpholin-4-ylcarbonyl)phenyl]acetamide
2-[2-(BUTAN-2-YL)PHENOXY]-N-[3-(MORPHOLINE-4-CARBONYL)PHENYL]ACETAMIDE
2-[2-(methylpropyl)phenoxy]-N-[3-(morpholin-4-ylcarbonyl)phenyl]acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 636.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 338.9±31.5 °C
    Index of Refraction: 1.590
    Molar Refractivity: 112.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 85.15
    ACD/KOC (pH 5.5): 838.00
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 85.15
    ACD/KOC (pH 7.4): 838.00
    Polar Surface Area: 68 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 333.6±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-012  (Modified Grain method)
    Subcooled liquid VP: 2.84E-010 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):  6.914
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.923E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8183
   Biowin2 (Non-Linear Model)     :   0.8963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0729  (months      )
   Biowin4 (Primary Survey Model) :   3.6854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2171
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8109
 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):  3.79E-008 Pa (2.84E-010 mm Hg)
  Log Koa (Koawin est  ): 15.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  79.2 
       Octanol/air (Koa) model:  753 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.0750 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.350 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1465
      Log Koc:  3.166 

 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 = 1.706 (BCF = 50.77)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+011  hours   (4.626E+009 days)
    Half-Life from Model Lake : 1.211E+012  hours   (5.047E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.000274        2.7          1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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