ChemSpider 2D Image | 2-(4-Isopropylphenoxy)-N-(5-quinolinyl)acetamide | C20H20N2O2

2-(4-Isopropylphenoxy)-N-(5-quinolinyl)acetamide

  • Molecular FormulaC20H20N2O2
  • Average mass320.385 Da
  • Monoisotopic mass320.152466 Da
  • ChemSpider ID827995

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

2-(4-Isopropylphénoxy)-N-(5-quinoléinyl)acétamide [French] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-N-(5-quinolinyl)acetamide [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-N-(quinolin-5-yl)acetamide
Acetamide, 2-[4-(1-methylethyl)phenoxy]-N-5-quinolinyl- [ACD/Index Name]
N-(5-Chinolinyl)-2-(4-isopropylphenoxy)acetamid [German] [ACD/IUPAC Name]
2-(4-isopropylphenoxy)-N-5-quinolinylacetamide
2-(4-isopropylphenoxy)-N-quinolin-5-ylacetamide
2-(4-Isopropyl-phenoxy)-N-quinolin-5-yl-acetamide
2-(4-propan-2-ylphenoxy)-N-quinolin-5-ylacetamide
2-[4-(methylethyl)phenoxy]-N-(5-quinolyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00556612 [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: 559.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.2±27.3 °C
    Index of Refraction: 1.642
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 382.57
    ACD/KOC (pH 5.5): 2407.21
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 410.42
    ACD/KOC (pH 7.4): 2582.48
    Polar Surface Area: 51 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 268.3±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-010  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  1.522
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.903E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -11.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9917
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2035
   Biowin6 (MITI Non-Linear Model):   0.0702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7226
 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):  2.53E-006 Pa (1.9E-008 mm Hg)
  Log Koa (Koawin est  ): 16.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  3.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.2933 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.257E+005
      Log Koc:  5.354 

 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 = 2.714 (BCF = 517.9)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.23E+010  hours   (9.291E+008 days)
    Half-Life from Model Lake : 2.432E+011  hours   (1.014E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       2.19e-005       2.41         1000       
   Water     10.2            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  6.51            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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