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ChemSpider 2D Image | N-(2-Acetylphenyl)-6-chloro-2-(2,5-dimethoxyphenyl)-4-quinolinecarboxamide | C26H21ClN2O4

N-(2-Acetylphenyl)-6-chloro-2-(2,5-dimethoxyphenyl)-4-quinolinecarboxamide

  • Molecular FormulaC26H21ClN2O4
  • Average mass460.909 Da
  • Monoisotopic mass460.118988 Da
  • ChemSpider ID2238194

More details:

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

4-Quinolinecarboxamide, N-(2-acetylphenyl)-6-chloro-2-(2,5-dimethoxyphenyl)- [ACD/Index Name]
N-(2-Acetylphenyl)-6-chlor-2-(2,5-dimethoxyphenyl)-4-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(2-Acétylphényl)-6-chloro-2-(2,5-diméthoxyphényl)-4-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(2-Acetylphenyl)-6-chloro-2-(2,5-dimethoxyphenyl)-4-quinolinecarboxamide [ACD/IUPAC Name]
6-Chloro-2-(2,5-dimethoxy-phenyl)-quinoline-4-carboxylic acid (2-acetyl-phenyl)-amide
MFCD06622432
N-(2-acetylphenyl)-6-chloro-2-(2,5-dimethoxyphenyl)quinoline-4-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 572.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.2±30.1 °C
Index of Refraction: 1.657
Molar Refractivity: 129.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4839.65
ACD/KOC (pH 5.5): 15103.58
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4841.00
ACD/KOC (pH 7.4): 15107.78
Polar Surface Area: 78 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 352.4±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-015  (Modified Grain method)
    Subcooled liquid VP: 1.44E-012 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):  0.01259
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.996E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -17.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8265
   Biowin2 (Non-Linear Model)     :   0.7655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7811  (months      )
   Biowin4 (Primary Survey Model) :   3.3549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0735
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4584
 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):  1.92E-010 Pa (1.44E-012 mm Hg)
  Log Koa (Koawin est  ): 23.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+004 
       Octanol/air (Koa) model:  7.69E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0250 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.712E+004
      Log Koc:  4.570 

 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 = 2.972 (BCF = 937.3)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.221E+016  hours   (9.253E+014 days)
    Half-Life from Model Lake : 2.423E+017  hours   (1.009E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       2.03e-007       5.24         1000       
   Water     2.77            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  44.4            1.3e+004     0          
     Persistence Time: 4.98e+003 hr

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