ChemSpider 2D Image | [6-Bromo-2-(4-ethoxyphenyl)-4-quinolinyl](1-pyrrolidinyl)methanone | C22H21BrN2O2

[6-Bromo-2-(4-ethoxyphenyl)-4-quinolinyl](1-pyrrolidinyl)methanone

  • Molecular FormulaC22H21BrN2O2
  • Average mass425.318 Da
  • Monoisotopic mass424.078644 Da
  • ChemSpider ID2813425

More details:

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

[6-Brom-2-(4-ethoxyphenyl)-4-chinolinyl](1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
[6-Bromo-2-(4-éthoxyphényl)-4-quinoléinyl](1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
[6-Bromo-2-(4-ethoxyphenyl)-4-quinolinyl](1-pyrrolidinyl)methanone [ACD/IUPAC Name]
Methanone, [6-bromo-2-(4-ethoxyphenyl)-4-quinolinyl]-1-pyrrolidinyl- [ACD/Index Name]
[6-bromo-2-(4-ethoxyphenyl)quinolin-4-yl](pyrrolidin-1-yl)methanone
[6-Bromo-2-(4-ethoxy-phenyl)-quinolin-4-yl]-pyrrolidin-1-yl-methanone
6-bromo-2-(4-ethoxyphenyl)(4-quinolyl) pyrrolidinyl ketone
6-bromo-2-(4-ethoxyphenyl)-4-(1-pyrrolidinylcarbonyl)quinoline
6-BROMO-2-(4-ETHOXYPHENYL)-4-(PYRROLIDINE-1-CARBONYL)QUINOLINE
MFCD03233893

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

Density: 1.4±0.1 g/cm3
Boiling Point: 600.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.1±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 700.08
ACD/KOC (pH 5.5): 3782.96
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 701.90
ACD/KOC (pH 7.4): 3792.80
Polar Surface Area: 42 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 306.1±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-012  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  0.1204
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.407E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -12.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7768
   Biowin2 (Non-Linear Model)     :   0.5574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0109  (months      )
   Biowin4 (Primary Survey Model) :   3.3631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1299
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8509
 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):  2.29E-007 Pa (1.72E-009 mm Hg)
  Log Koa (Koawin est  ): 17.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.1 
       Octanol/air (Koa) model:  2.2E+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 =  47.7761 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.351E+005
      Log Koc:  5.525 

 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 = 3.130 (BCF = 1348)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.735E+011  hours   (1.973E+010 days)
    Half-Life from Model Lake : 5.166E+012  hours   (2.152E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       8.06e-006       5.37         1000       
   Water     6.27            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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