ChemSpider 2D Image | 3-(5-Chloro-2-hydroxyphenyl)-N-[2-(4-morpholinyl)ethyl]-3-phenylpropanamide | C21H25ClN2O3

3-(5-Chloro-2-hydroxyphenyl)-N-[2-(4-morpholinyl)ethyl]-3-phenylpropanamide

  • Molecular FormulaC21H25ClN2O3
  • Average mass388.888 Da
  • Monoisotopic mass388.155365 Da
  • ChemSpider ID2224362

More details:

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

3-(5-Chlor-2-hydroxyphenyl)-N-[2-(4-morpholinyl)ethyl]-3-phenylpropanamid [German] [ACD/IUPAC Name]
3-(5-Chloro-2-hydroxy-phenyl)-N-(2-morpholin-4-yl-ethyl)-3-phenyl-propionamide
3-(5-Chloro-2-hydroxyphenyl)-N-[2-(4-morpholinyl)ethyl]-3-phenylpropanamide [ACD/IUPAC Name]
3-(5-Chloro-2-hydroxyphényl)-N-[2-(4-morpholinyl)éthyl]-3-phénylpropanamide [French] [ACD/IUPAC Name]
Benzenepropanamide, 5-chloro-2-hydroxy-N-[2-(4-morpholinyl)ethyl]-β-phenyl- [ACD/Index Name]
3-(5-chloro-2-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
3-(5-chloro-2-hydroxyphenyl)-N-[2-(morpholin-4-yl)ethyl]-3-phenylpropanamide
701221-08-1 [RN]

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

BAS 07119399 [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: 614.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 325.4±31.5 °C
    Index of Refraction: 1.585
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 13.70
    ACD/KOC (pH 5.5): 114.93
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 131.13
    ACD/KOC (pH 7.4): 1100.22
    Polar Surface Area: 62 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 316.5±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  221.2
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6782.7 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 :   7.39E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -17.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3361
   Biowin2 (Non-Linear Model)     :   0.0147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8190  (months      )
   Biowin4 (Primary Survey Model) :   3.0051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0480
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4142
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 19.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  1.02E+007 
   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 = 186.6163 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.688 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    :  1.079E+005
      Log Koc:  5.033 

 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 = 0.914 (BCF = 8.201)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.562E+016  hours   (6.51E+014 days)
    Half-Life from Model Lake : 1.704E+017  hours   (7.102E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       6.53e-009       1.38         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


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