ChemSpider 2D Image | 3-(2-Hydroxyphenyl)-N-[2-(4-morpholinyl)ethyl]-3-phenylpropanamide | C21H26N2O3

3-(2-Hydroxyphenyl)-N-[2-(4-morpholinyl)ethyl]-3-phenylpropanamide

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID569571

More details:

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

3-(2-Hydroxyphenyl)-N-[2-(4-morpholinyl)ethyl]-3-phenylpropanamid [German] [ACD/IUPAC Name]
3-(2-Hydroxyphenyl)-N-[2-(4-morpholinyl)ethyl]-3-phenylpropanamide [ACD/IUPAC Name]
3-(2-Hydroxyphényl)-N-[2-(4-morpholinyl)éthyl]-3-phénylpropanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, 2-hydroxy-N-[2-(4-morpholinyl)ethyl]-β-phenyl- [ACD/Index Name]
3-(2-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
3-(2-Hydroxy-phenyl)-N-(2-morpholin-4-yl-ethyl)-3-phenyl-propionamide
3-(2-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]-3-phenylpropanamide
799263-62-0 [RN]

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

BAS 07119395 [DBID]
MLS000034871 [DBID]
SMR000014213 [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: 597.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 314.9±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 3.44
    ACD/KOC (pH 5.5): 42.69
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 33.44
    ACD/KOC (pH 7.4): 414.56
    Polar Surface Area: 62 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 304.6±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-012  (Modified Grain method)
    Subcooled liquid VP: 3.62E-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):  1275
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30410 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.413E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -17.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5349
   Biowin2 (Non-Linear Model)     :   0.1544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1017  (months      )
   Biowin4 (Primary Survey Model) :   3.2201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0565
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1073
 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):  4.83E-008 Pa (3.62E-010 mm Hg)
  Log Koa (Koawin est  ): 18.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.2 
       Octanol/air (Koa) model:  1.7E+006 
   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 = 215.0119 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.663E+004
      Log Koc:  4.824 

 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 = 0.418 (BCF = 2.616)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+016  hours   (4.607E+014 days)
    Half-Life from Model Lake : 1.206E+017  hours   (5.025E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.46e-009       1.19         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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