ChemSpider 2D Image | 2-Phenoxy-N-(6-quinolinyl)benzamide | C22H16N2O2

2-Phenoxy-N-(6-quinolinyl)benzamide

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID1248946

More details:

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

2-Phénoxy-N-(6-quinoléinyl)benzamide [French] [ACD/IUPAC Name]
2-Phenoxy-N-(6-quinolinyl)benzamide [ACD/IUPAC Name]
Benzamide, 2-phenoxy-N-6-quinolinyl- [ACD/Index Name]
N-(6-Chinolinyl)-2-phenoxybenzamid [German] [ACD/IUPAC Name]
(2-phenoxyphenyl)-N-(6-quinolyl)carboxamide
2-phenoxy-N-(quinolin-6-yl)benzamide
2-phenoxy-N-6-quinolinylbenzamide
2-phenoxy-N-quinolin-6-ylbenzamide
2-Phenoxy-N-quinolin-6-yl-benzamide
MFCD05257066

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

A3441/0146055 [DBID]
ZINC01441899 [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: 455.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.3±23.2 °C
Index of Refraction: 1.703
Molar Refractivity: 103.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1055.68
ACD/KOC (pH 5.5): 4894.02
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1201.40
ACD/KOC (pH 7.4): 5569.55
Polar Surface Area: 51 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 266.2±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  2.385
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -12.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0556
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1446
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7670
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 16.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  2.07E+004 
   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 =  83.2741 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.541 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    :  3.823E+005
      Log Koc:  5.582 

 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 = 2.431 (BCF = 269.8)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.168E+011  hours   (1.32E+010 days)
    Half-Life from Model Lake : 3.456E+012  hours   (1.44E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       2.5e-005        3.08         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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