ChemSpider 2D Image | 2-(4-Chloro-3-methylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamide | C20H23ClN2O3

2-(4-Chloro-3-methylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamide

  • Molecular FormulaC20H23ClN2O3
  • Average mass374.861 Da
  • Monoisotopic mass374.139709 Da
  • ChemSpider ID848800

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

2-(4-Chlor-3-methylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3-methylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Chloro-3-méthylphénoxy)-N-[4-(4-morpholinylméthyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-chloro-3-methylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]- [ACD/Index Name]
2-(4-Chloro-3-methyl-phenoxy)-N-(4-morpholin-4-ylmethyl-phenyl)-acetamide
2-(4-chloro-3-methylphenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
2-(4-CHLORO-3-METHYLPHENOXY)-N-{4-[(MORPHOLIN-4-YL)METHYL]PHENYL}ACETAMIDE
638155-45-0 [RN]
AC1LJSH1
AGN-PC-0JYVZT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-970/41680416 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 572.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.2±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 103.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 6.68
    ACD/KOC (pH 5.5): 64.57
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 78.07
    ACD/KOC (pH 7.4): 755.02
    Polar Surface Area: 51 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 296.6±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-011  (Modified Grain method)
    Subcooled liquid VP: 5.56E-009 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):  5.603
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.486E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -13.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2308
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7135  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0578  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0132
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7893
 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):  7.41E-007 Pa (5.56E-009 mm Hg)
  Log Koa (Koawin est  ): 17.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05 
       Octanol/air (Koa) model:  2.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.4323 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2841
      Log Koc:  3.453 

 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 = 1.908 (BCF = 80.89)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.954E+012  hours   (8.144E+010 days)
    Half-Life from Model Lake : 2.132E+013  hours   (8.884E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       2.55e-007       1.38         1000       
   Water     5.1             4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.408           3.89e+004    0          
     Persistence Time: 7.4e+003 hr

    Click to predict properties on the Chemicalize site


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