ChemSpider 2D Image | 6-Chloro-4-phenyl-3-(1-pyrrolidinyl)-2(1H)-quinolinone | C19H17ClN2O

6-Chloro-4-phenyl-3-(1-pyrrolidinyl)-2(1H)-quinolinone

  • Molecular FormulaC19H17ClN2O
  • Average mass324.804 Da
  • Monoisotopic mass324.102936 Da
  • ChemSpider ID624559

More details:






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

2(1H)-Quinolinone, 6-chloro-4-phenyl-3-(1-pyrrolidinyl)- [ACD/Index Name]
6-Chlor-4-phenyl-3-(1-pyrrolidinyl)-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Chloro-4-phényl-3-(1-pyrrolidinyl)-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Chloro-4-phenyl-3-(1-pyrrolidinyl)-2(1H)-quinolinone [ACD/IUPAC Name]
586997-25-3 [RN]
6-chloro-4-phenyl-3-(pyrrolidin-1-yl)quinolin-2(1H)-one
6-chloro-4-phenyl-3-(pyrrolidin-1-yl)quinolin-2-ol
6-chloro-4-phenyl-3-pyrrolidin-1-yl-1H-quinolin-2-one
6-chloro-4-phenyl-3-pyrrolidin-1-ylquinolin-2(1H)-one
6-chloro-4-phenyl-3-pyrrolidinylhydroquinolin-2-one
More...

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

A3344/0142043 [DBID]
TimTec1_006391 [DBID]
ZINC00112396 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 531.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.0±30.1 °C
Index of Refraction: 1.655
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 453.57
ACD/KOC (pH 5.5): 2769.69
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 452.28
ACD/KOC (pH 7.4): 2761.79
Polar Surface Area: 32 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 247.6±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):  496.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-010  (Modified Grain method)
    Subcooled liquid VP: 3.46E-008 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):  2.908
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  373.36 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.423E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -9.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6145
   Biowin2 (Non-Linear Model)     :   0.2334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0212  (months      )
   Biowin4 (Primary Survey Model) :   3.2008  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0727
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7809
 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):  4.61E-006 Pa (3.46E-008 mm Hg)
  Log Koa (Koawin est  ): 13.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.7281 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.835831 E-17 cm3/molecule-sec
      Half-Life =     0.117 Days (at 7E11 mol/cm3)
      Half-Life =      2.796 Hrs
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.184E+005
      Log Koc:  5.073 

 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 = 2.437 (BCF = 273.7)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.25E+008  hours   (9.374E+006 days)
    Half-Life from Model Lake : 2.454E+009  hours   (1.023E+008 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       0.000772        1.09         1000       
   Water     8.52            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.03            1.3e+004     0          
     Persistence Time: 2.89e+003 hr




                    

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