ChemSpider 2D Image | 2-(3,4-Dimethylphenoxy)-N-[(2-methyl-4-quinolinyl)methyl]acetamide | C21H22N2O2

2-(3,4-Dimethylphenoxy)-N-[(2-methyl-4-quinolinyl)methyl]acetamide

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID4097903

More details:

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

2-(3,4-Dimethylphenoxy)-N-[(2-methyl-4-chinolinyl)methyl]acetamid [German] [ACD/IUPAC Name]
2-(3,4-Diméthylphénoxy)-N-[(2-méthyl-4-quinoléinyl)méthyl]acétamide [French] [ACD/IUPAC Name]
2-(3,4-Dimethylphenoxy)-N-[(2-methyl-4-quinolinyl)methyl]acetamide [ACD/IUPAC Name]
Acetamide, 2-(3,4-dimethylphenoxy)-N-[(2-methyl-4-quinolinyl)methyl]- [ACD/Index Name]
2-(3,4-Dimethyl-phenoxy)-N-(2-methyl-quinolin-4-ylmethyl)-acetamide
2-(3,4-dimethylphenoxy)-N-[(2-methyl(4-quinolyl))methyl]acetamide
2-(3,4-dimethylphenoxy)-N-[(2-methylquinolin-4-yl)methyl]acetamide

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

A3446/0146321 [DBID]
ZINC04623125 [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: 592.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 312.2±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 330.67
ACD/KOC (pH 5.5): 1737.78
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 761.22
ACD/KOC (pH 7.4): 4000.47
Polar Surface Area: 51 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 289.3±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-011  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  1.036
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.001E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -12.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0944
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1233  (months      )
   Biowin4 (Primary Survey Model) :   3.4422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2229
   Biowin6 (MITI Non-Linear Model):   0.0611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4139
 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):  8.55E-007 Pa (6.41E-009 mm Hg)
  Log Koa (Koawin est  ): 16.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51 
       Octanol/air (Koa) model:  1.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.9340 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.746E+005
      Log Koc:  5.439 

 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 = 2.790 (BCF = 616)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+011  hours   (4.29E+009 days)
    Half-Life from Model Lake : 1.123E+012  hours   (4.68E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       9.38e-006       2.16         1000       
   Water     7.61            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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