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Search term: MF = 'C_{21}H_{16}N_{2}O_{2}'
ChemSpider 2D Image | 2-(2-Naphthyloxy)-N-(8-quinolinyl)acetamide | C21H16N2O2

2-(2-Naphthyloxy)-N-(8-quinolinyl)acetamide

  • Molecular FormulaC21H16N2O2
  • Average mass328.364 Da
  • Monoisotopic mass328.121185 Da
  • ChemSpider ID520585

More details:

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

2-(2-Naphthyloxy)-N-(8-quinolinyl)acetamide [ACD/IUPAC Name]
2-(2-Naphthyloxy)-N-(quinolin-8-yl)acetamide
2-(2-Naphtyloxy)-N-(8-quinoléinyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-naphthalenyloxy)-N-8-quinolinyl- [ACD/Index Name]
N-(8-Chinolinyl)-2-(2-naphthyloxy)acetamid [German] [ACD/IUPAC Name]
2-(2-naphthyloxy)-N-(8-quinolyl)acetamide
2-(2-naphthyloxy)-N-8-quinolinylacetamide
2-(2-naphthyloxy)-N-quinolin-8-ylacetamide
2-(naphthalen-2-yloxy)-N-(quinolin-8-yl)acetamide
2-(Naphthalen-2-yloxy)-N-quinolin-8-yl-acetamide
More...

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

A2677/0114075 [DBID]
BAS 04848993 [DBID]
MLS000523454 [DBID]
SMR000122527 [DBID]
ZINC04539346 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 624.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.7±25.9 °C
Index of Refraction: 1.728
Molar Refractivity: 100.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 913.49
ACD/KOC (pH 5.5): 4578.88
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 914.25
ACD/KOC (pH 7.4): 4582.72
Polar Surface Area: 51 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 252.4±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  0.03811
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.161E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -13.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9333
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2133
   Biowin6 (MITI Non-Linear Model):   0.0599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7684
 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):  2.01E-007 Pa (1.51E-009 mm Hg)
  Log Koa (Koawin est  ): 17.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.9 
       Octanol/air (Koa) model:  2.27E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2731 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.075E+005
      Log Koc:  5.705 

 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 = 3.115 (BCF = 1302)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.496E+011  hours   (1.873E+010 days)
    Half-Life from Model Lake : 4.904E+012  hours   (2.043E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       1.34e-005       1.26         1000       
   Water     8.38            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  17.2            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

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