ChemSpider 2D Image | 2-(2-Isopropyl-5-methylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamide | C23H30N2O3

2-(2-Isopropyl-5-methylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamide

  • Molecular FormulaC23H30N2O3
  • Average mass382.496 Da
  • Monoisotopic mass382.225647 Da
  • ChemSpider ID1636378

More details:

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

2-(2-Isopropyl-5-methylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(2-Isopropyl-5-methylphenoxy)-N-[4-(4-morpholinylmethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(2-Isopropyl-5-méthylphénoxy)-N-[4-(4-morpholinylméthyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(2-Isopropyl-5-methylphenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
Acetamide, 2-[5-methyl-2-(1-methylethyl)phenoxy]-N-[4-(4-morpholinylmethyl)phenyl]- [ACD/Index Name]
2-(2-Isopropyl-5-methyl-phenoxy)-N-(4-morpholin-4-ylmethyl-phenyl)-acetamide
2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
2-[5-methyl-2-(propan-2-yl)phenoxy]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
2-[5-METHYL-2-(PROPAN-2-YL)PHENOXY]-N-{4-[(MORPHOLIN-4-YL)METHYL]PHENYL}ACETAMIDE
638155-18-7 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 575.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 301.7±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 112.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 26.86
    ACD/KOC (pH 5.5): 174.22
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 317.72
    ACD/KOC (pH 7.4): 2060.75
    Polar Surface Area: 51 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 334.7±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  1.02
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -13.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4642
   Biowin2 (Non-Linear Model)     :   0.1212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8284  (months      )
   Biowin4 (Primary Survey Model) :   3.1436  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0246
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6276
 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):  4.33E-007 Pa (3.25E-009 mm Hg)
  Log Koa (Koawin est  ): 17.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92 
       Octanol/air (Koa) model:  6.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.8714 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8662
      Log Koc:  3.938 

 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 = 2.533 (BCF = 341)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.533E+011  hours   (3.139E+010 days)
    Half-Life from Model Lake : 8.218E+012  hours   (3.424E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       2.89e-006       1.07         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr

    Click to predict properties on the Chemicalize site


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