ChemSpider 2D Image | 2-(3,4-Dimethylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamide | C21H26N2O3

2-(3,4-Dimethylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamide

  • Molecular FormulaC21H26N2O3
  • Average mass354.443 Da
  • Monoisotopic mass354.194336 Da
  • ChemSpider ID1103577

More details:

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

2-(3,4-Dimethylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(3,4-Dimethylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(3,4-Diméthylphénoxy)-N-[4-(4-morpholinylméthyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(3,4-dimethylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]- [ACD/Index Name]
2-(3,4-Dimethyl-phenoxy)-N-(4-morpholin-4-ylmethyl-phenyl)-acetamide
2-(3,4-dimethylphenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
638155-21-2 [RN]
AC1LQ1L4
AGN-PC-0K3JZ2
AKOS000475976
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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: 564.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.4±30.1 °C
    Index of Refraction: 1.600
    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: 2.61
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 4.99
    ACD/KOC (pH 5.5): 52.25
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 59.10
    ACD/KOC (pH 7.4): 618.23
    Polar Surface Area: 51 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 300.9±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-011  (Modified Grain method)
    Subcooled liquid VP: 8.44E-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):  9.031
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.403E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -13.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4776
   Biowin2 (Non-Linear Model)     :   0.1704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8904  (months      )
   Biowin4 (Primary Survey Model) :   3.1841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1092
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7588
 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):  1.13E-006 Pa (8.44E-009 mm Hg)
  Log Koa (Koawin est  ): 16.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67 
       Octanol/air (Koa) model:  1.36E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.9952 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (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 = 1.833 (BCF = 68.09)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.277E+012  hours   (5.322E+010 days)
    Half-Life from Model Lake : 1.393E+013  hours   (5.806E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       6.55e-007       1.08         1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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