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Search term: MF = 'C_{24}H_{19}ClN_{2}O'
ChemSpider 2D Image | 6-Chloro-3-(3,4-dihydro-2(1H)-isoquinolinyl)-4-phenyl-2(1H)-quinolinone | C24H19ClN2O

6-Chloro-3-(3,4-dihydro-2(1H)-isoquinolinyl)-4-phenyl-2(1H)-quinolinone

  • Molecular FormulaC24H19ClN2O
  • Average mass386.874 Da
  • Monoisotopic mass386.118591 Da
  • ChemSpider ID1628164

More details:

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

2(1H)-Quinolinone, 6-chloro-3-(3,4-dihydro-2(1H)-isoquinolinyl)-4-phenyl- [ACD/Index Name]
6-Chlor-3-(3,4-dihydro-2(1H)-isochinolinyl)-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-Chloro-3-(3,4-dihydro-2(1H)-isoquinoléinyl)-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-Chloro-3-(3,4-dihydro-2(1H)-isoquinolinyl)-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
498568-64-2 [RN]
6-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenyl-1H-quinolin-2-one
6-chloro-3-(3,4-dihydroisoquinolin-2(1H)-yl)-4-phenylquinolin-2(1H)-one
MFCD03301965

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

ZINC02820417 [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: 610.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.6±3.0 kJ/mol
    Flash Point: 322.8±31.5 °C
    Index of Refraction: 1.675
    Molar Refractivity: 110.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.04
    ACD/LogD (pH 5.5): 5.36
    ACD/BCF (pH 5.5): 6938.80
    ACD/KOC (pH 5.5): 19549.74
    ACD/LogD (pH 7.4): 5.35
    ACD/BCF (pH 7.4): 6860.54
    ACD/KOC (pH 7.4): 19329.22
    Polar Surface Area: 32 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 295.2±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-012  (Modified Grain method)
    Subcooled liquid VP: 5.16E-010 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):  0.1551
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5938 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 :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.155E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6396
   Biowin2 (Non-Linear Model)     :   0.1834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8092  (months      )
   Biowin4 (Primary Survey Model) :   3.0427  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3951
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9317
 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):  6.88E-008 Pa (5.16E-010 mm Hg)
  Log Koa (Koawin est  ): 16.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.6 
       Octanol/air (Koa) model:  3.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.6657 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.825 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.425E+006
      Log Koc:  6.385 

 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 = 3.246 (BCF = 1762)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.859E+009  hours   (2.025E+008 days)
    Half-Life from Model Lake : 5.301E+010  hours   (2.209E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.00221         1.04         1000       
   Water     5.93            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  23.4            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

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