ChemSpider 2D Image | [7-Chloro-2-(4-ethylphenyl)-8-methyl-4-quinolinyl](1-pyrrolidinyl)methanone | C23H23ClN2O

[7-Chloro-2-(4-ethylphenyl)-8-methyl-4-quinolinyl](1-pyrrolidinyl)methanone

  • Molecular FormulaC23H23ClN2O
  • Average mass378.895 Da
  • Monoisotopic mass378.149902 Da
  • ChemSpider ID12593842

More details:

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

[7-Chlor-2-(4-ethylphenyl)-8-methyl-4-chinolinyl](1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
[7-Chloro-2-(4-éthylphényl)-8-méthyl-4-quinoléinyl](1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
[7-Chloro-2-(4-ethylphenyl)-8-methyl-4-quinolinyl](1-pyrrolidinyl)methanone [ACD/IUPAC Name]
Methanone, [7-chloro-2-(4-ethylphenyl)-8-methyl-4-quinolinyl]-1-pyrrolidinyl- [ACD/Index Name]
[7-chloro-2-(4-ethylphenyl)-8-methylquinolin-4-yl](pyrrolidin-1-yl)methanone
[7-Chloro-2-(4-ethyl-phenyl)-8-methyl-quinolin-4-yl]-pyrrolidin-1-yl-methanone
7-chloro-2-(4-ethylphenyl)-8-methyl(4-quinolyl) pyrrolidinyl ketone
7-chloro-2-(4-ethylphenyl)-8-methyl-4-(1-pyrrolidinylcarbonyl)quinoline
7-CHLORO-2-(4-ETHYLPHENYL)-8-METHYL-4-(PYRROLIDINE-1-CARBONYL)QUINOLINE
MFCD04057802

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.8±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7191.76
ACD/KOC (pH 5.5): 20054.76
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7197.29
ACD/KOC (pH 7.4): 20070.18
Polar Surface Area: 33 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 310.5±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-011  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  0.05157
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.253E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -11.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7042
   Biowin2 (Non-Linear Model)     :   0.3678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9513  (months      )
   Biowin4 (Primary Survey Model) :   3.2041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1597
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8553
 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):  4.79E-007 Pa (3.59E-009 mm Hg)
  Log Koa (Koawin est  ): 17.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27 
       Octanol/air (Koa) model:  3.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.6962 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.348E+006
      Log Koc:  6.130 

 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 = 3.721 (BCF = 5264)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+010  hours   (4.87E+008 days)
    Half-Life from Model Lake : 1.275E+011  hours   (5.313E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.000104        7.4          1000       
   Water     3.15            1.44e+003    1000       
   Soil      55.3            2.88e+003    1000       
   Sediment  41.6            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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