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ChemSpider 2D Image | 2-(2-Methylphenoxy)-N-[2-(4-methyl-1-piperidinyl)phenyl]acetamide | C21H26N2O2

2-(2-Methylphenoxy)-N-[2-(4-methyl-1-piperidinyl)phenyl]acetamide

  • Molecular FormulaC21H26N2O2
  • Average mass338.443 Da
  • Monoisotopic mass338.199432 Da
  • ChemSpider ID828921

More details:






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

2-(2-Methylphenoxy)-N-[2-(4-methyl-1-piperidinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(2-Methylphenoxy)-N-[2-(4-methyl-1-piperidinyl)phenyl]acetamide [ACD/IUPAC Name]
2-(2-Méthylphénoxy)-N-[2-(4-méthyl-1-pipéridinyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(2-methylphenoxy)-N-[2-(4-methylpiperidin-1-yl)phenyl]acetamide
Acetamide, 2-(2-methylphenoxy)-N-[2-(4-methyl-1-piperidinyl)phenyl]- [ACD/Index Name]
2-(2-methylphenoxy)-N-[2-(4-methylpiperidino)phenyl]acetamide
N-[2-(4-Methyl-piperidin-1-yl)-phenyl]-2-o-tolyloxy-acetamide

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

ZINC00558374 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 537.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±27.3 °C
Index of Refraction: 1.591
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 34.23
ACD/KOC (pH 5.5): 158.21
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 817.74
ACD/KOC (pH 7.4): 3779.49
Polar Surface Area: 42 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 299.4±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-010  (Modified Grain method)
    Subcooled liquid VP: 2.43E-008 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):  0.2033
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40722 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.235E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -9.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7779
   Biowin2 (Non-Linear Model)     :   0.8170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0093  (months      )
   Biowin4 (Primary Survey Model) :   3.2855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1907
   Biowin6 (MITI Non-Linear Model):   0.0341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2580
 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):  3.24E-006 Pa (2.43E-008 mm Hg)
  Log Koa (Koawin est  ): 15.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.7319 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.926E+004
      Log Koc:  4.594 

 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 = 3.406 (BCF = 2544)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.372E+008  hours   (9.885E+006 days)
    Half-Life from Model Lake : 2.588E+009  hours   (1.078E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.000793        1.91         1000       
   Water     4.81            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  29.5            1.3e+004     0          
     Persistence Time: 3.94e+003 hr




                    

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